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AURORAFEINCHEMIE-ZINC02341586

 MMsINC code: MMs00452634
Type: Ionized
Formula: C21H18N5O4-
SMILES:   O=C1N(N=Nc2c1cccc2)CCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]
InChI:   InChI=1/C21H19N5O4/c27-19(9-10-26-20(28)15-6-2-4-8-17(15)24-25-26)23-18(21(29)30)11-13-12-22-16-7-3-1-5-14(13)16/h1-8,12,18,22H,9-11H2,(H,23,27)(H,29,30)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.406 g/mol  logS: -4.18477  SlogP: 1.48987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804312  Sterimol/B1: 2.40305  Sterimol/B2: 3.34564  Sterimol/B3: 5.12868
  Sterimol/B4: 8.00378  Sterimol/L: 16.8602 
 
 Surface and Volume Properties
  Accessible surface: 619.364  Positive charged surface: 341.178  Negative charged surface: 275.435  Volume: 364.25
  Hydrophobic surface: 444.185  Hydrophilic surface: 175.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00452633
AURORAFEINCHEMIE-ZINC02341586