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AURORAFEINCHEMIE-ZINC02130102

 MMsINC code: MMs00451144
Type: Ionized
Formula: C21H17N4O4-
SMILES:   O=C1N(C=Nc2c1cccc2)CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]
InChI:   InChI=1/C21H18N4O4/c26-19(11-25-12-23-17-8-4-2-6-15(17)20(25)27)24-18(21(28)29)9-13-10-22-16-7-3-1-5-14(13)16/h1-8,10,12,18,22H,9,11H2,(H,24,26)(H,28,29)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.391 g/mol  logS: -4.52987  SlogP: 0.76087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110775  Sterimol/B1: 2.50581  Sterimol/B2: 3.60643  Sterimol/B3: 6.32967
  Sterimol/B4: 8.51318  Sterimol/L: 15.9286 
 
 Surface and Volume Properties
  Accessible surface: 631.662  Positive charged surface: 351.141  Negative charged surface: 277.934  Volume: 354
  Hydrophobic surface: 412.873  Hydrophilic surface: 218.789
 
 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:


MMs00451143
AURORAFEINCHEMIE-ZINC02130102