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PUBCHEM-ZINC01436126

 MMsINC code: MMs02805434
Type: Neutral
Formula: C11H8N2O2
SMILES:   OC(=O)c1ccc(cc1)-c1ncccn1
InChI:   InChI=1/C11H8N2O2/c14-11(15)9-4-2-8(3-5-9)10-12-6-1-7-13-10/h1-7H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.197 g/mol  logS: -2.9428  SlogP: 1.8418  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.98062e-07  Sterimol/B1: 2.09847  Sterimol/B2: 2.10058  Sterimol/B3: 3.61512
  Sterimol/B4: 3.86581  Sterimol/L: 13.9543 
 
 Surface and Volume Properties
  Accessible surface: 396.09  Positive charged surface: 244.088  Negative charged surface: 146.466  Volume: 186.875
  Hydrophobic surface: 278.005  Hydrophilic surface: 118.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02805435
PUBCHEM-ZINC01436126