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AURORAFEINCHEMIE-ZINC06602853

 MMsINC code: MMs00477125
Type: Ionized
Formula: C21H17N4O4-
SMILES:   O=C1N(N=C(c2c1cccc2)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C
InChI:   InChI=1/C21H18N4O4/c1-25-20(27)15-8-3-2-7-14(15)18(24-25)19(26)23-17(21(28)29)10-12-11-22-16-9-5-4-6-13(12)16/h2-9,11,17,22H,10H2,1H3,(H,23,26)(H,28,29)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.391 g/mol  logS: -4.63359  SlogP: 0.43497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255819  Sterimol/B1: 2.46492  Sterimol/B2: 3.23456  Sterimol/B3: 6.838
  Sterimol/B4: 8.62325  Sterimol/L: 14.0841 
 
 Surface and Volume Properties
  Accessible surface: 615.136  Positive charged surface: 347.503  Negative charged surface: 264.633  Volume: 356.5
  Hydrophobic surface: 420.554  Hydrophilic surface: 194.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00477124
AURORAFEINCHEMIE-ZINC06602853