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IFLAB-ZINC03881097

 MMsINC code: MMs02006150
Type: Ionized
Formula: C10H7N2O2-
SMILES:   O=C([O-])Cc1c2cccnc2ncc1
InChI:   InChI=1/C10H8N2O2/c13-9(14)6-7-3-5-12-10-8(7)2-1-4-11-10/h1-5H,6H2,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.178 g/mol  logS: -2.71622  SlogP: -0.07783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734729  Sterimol/B1: 2.6864  Sterimol/B2: 3.32454  Sterimol/B3: 3.42692
  Sterimol/B4: 6.18382  Sterimol/L: 10.6644 
 
 Surface and Volume Properties
  Accessible surface: 357.42  Positive charged surface: 202.49  Negative charged surface: 149.903  Volume: 169.625
  Hydrophobic surface: 230.735  Hydrophilic surface: 126.685
 
 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:


MMs02006149
IFLAB-ZINC03881097