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PUBCHEM-ZINC03107032

 MMsINC code: MMs02994965
Type: Ionized
Formula: C14H12N3O3-
SMILES:   O=C1c2c(n(nc2C)C)N(c2c1cccc2)CC(=O)[O-]
InChI:   InChI=1/C14H13N3O3/c1-8-12-13(20)9-5-3-4-6-10(9)17(7-11(18)19)14(12)16(2)15-8/h3-6H,7H2,1-2H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.268 g/mol  logS: -2.77445  SlogP: 0.52012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457959  Sterimol/B1: 2.3116  Sterimol/B2: 2.83294  Sterimol/B3: 3.15601
  Sterimol/B4: 8.69445  Sterimol/L: 12.1129 
 
 Surface and Volume Properties
  Accessible surface: 448.501  Positive charged surface: 259.01  Negative charged surface: 189.491  Volume: 243.5
  Hydrophobic surface: 328.989  Hydrophilic surface: 119.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02994964
PUBCHEM-ZINC03107032