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PUBCHEM-ZINC02581762

 MMsINC code: MMs02904084
Type: Ionized
Formula: C12H8N3O3-
SMILES:   O=C(Nc1cc2nccnc2cc1)\C=C\C(=O)[O-]
InChI:   InChI=1/C12H9N3O3/c16-11(3-4-12(17)18)15-8-1-2-9-10(7-8)14-6-5-13-9/h1-7H,(H,15,16)(H,17,18)/p-1/b4-3+

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Potential Energy
Epot(MMFF94)=45.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.214 g/mol  logS: -1.64828  SlogP: -0.1256  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.35369e-07  Sterimol/B1: 2.09736  Sterimol/B2: 2.09925  Sterimol/B3: 2.84029
  Sterimol/B4: 5.01541  Sterimol/L: 16.5632 
 
 Surface and Volume Properties
  Accessible surface: 445.504  Positive charged surface: 244.04  Negative charged surface: 201.464  Volume: 214.125
  Hydrophobic surface: 240.744  Hydrophilic surface: 204.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02904083
PUBCHEM-ZINC02581762