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IFLAB-ZINC03881097

 MMsINC code: MMs02006149
Type: Neutral
Formula: C10H8N2O2
SMILES:   OC(=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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -2.45577  SlogP: 1.25687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947146  Sterimol/B1: 2.53363  Sterimol/B2: 2.74814  Sterimol/B3: 3.47
  Sterimol/B4: 7.03493  Sterimol/L: 10.8971 
 
 Surface and Volume Properties
  Accessible surface: 365.524  Positive charged surface: 239.295  Negative charged surface: 122.892  Volume: 172.375
  Hydrophobic surface: 232.008  Hydrophilic surface: 133.516
 
 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


MMs02006150
IFLAB-ZINC03881097