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PUBCHEM-ZINC00338796

 MMsINC code: MMs02658620
Type: Neutral
Formula: C12H9N3O3
SMILES:   O=C1NC(=O)N(OCc2ccccc2)C=C1C#N
InChI:   InChI=1/C12H9N3O3/c13-6-10-7-15(12(17)14-11(10)16)18-8-9-4-2-1-3-5-9/h1-5,7H,8H2,(H,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.222 g/mol  logS: -2.71648  SlogP: 1.34388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164731  Sterimol/B1: 2.13139  Sterimol/B2: 2.9774  Sterimol/B3: 4.38687
  Sterimol/B4: 4.65811  Sterimol/L: 14.4948 
 
 Surface and Volume Properties
  Accessible surface: 451.445  Positive charged surface: 224.37  Negative charged surface: 227.075  Volume: 217.125
  Hydrophobic surface: 242.254  Hydrophilic surface: 209.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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: no related molecules available.