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COMGENEX-ZINC00325121

 MMsINC code: MMs01123093
Type: Neutral
Formula: C19H16N3O3-
SMILES:   O=C(Nc1n(nc(c1)-c1ccccc1)-c1ccccc1)CCC(=O)[O-]
InChI:   InChI=1/C19H17N3O3/c23-18(11-12-19(24)25)20-17-13-16(14-7-3-1-4-8-14)21-22(17)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,20,23)(H,24,25)/p-1

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Potential Energy
Epot(MMFF94)=71.7458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.355 g/mol  logS: -4.46745  SlogP: 2.0079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190829  Sterimol/B1: 2.74401  Sterimol/B2: 2.93522  Sterimol/B3: 3.55726
  Sterimol/B4: 9.31669  Sterimol/L: 16.9591 
 
 Surface and Volume Properties
  Accessible surface: 599.368  Positive charged surface: 300.772  Negative charged surface: 298.597  Volume: 318.625
  Hydrophobic surface: 454.887  Hydrophilic surface: 144.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs01123094
COMGENEX-ZINC00325121