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PUBCHEM-ZINC01753078

 MMsINC code: MMs02820019
Type: Neutral
Formula: C10H10N2O
SMILES:   Oc1ccccc1Cn1ccnc1
InChI:   InChI=1/C10H10N2O/c13-10-4-2-1-3-9(10)7-12-6-5-11-8-12/h1-6,8,13H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.203 g/mol  logS: -1.28906  SlogP: 1.9034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153963  Sterimol/B1: 2.44117  Sterimol/B2: 2.91495  Sterimol/B3: 3.70424
  Sterimol/B4: 5.43255  Sterimol/L: 11.0206 
 
 Surface and Volume Properties
  Accessible surface: 364.2  Positive charged surface: 240.014  Negative charged surface: 124.186  Volume: 173.25
  Hydrophobic surface: 286.472  Hydrophilic surface: 77.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.