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PUBCHEM-ZINC05116503

 MMsINC code: MMs03204235
Type: Neutral
Formula: C11H12N2O
SMILES:   Oc1ccc(cc1)Cn1ccnc1C
InChI:   InChI=1/C11H12N2O/c1-9-12-6-7-13(9)8-10-2-4-11(14)5-3-10/h2-7,14H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -1.28135  SlogP: 2.21182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126671  Sterimol/B1: 2.05263  Sterimol/B2: 3.04366  Sterimol/B3: 3.60852
  Sterimol/B4: 6.134  Sterimol/L: 11.6669 
 
 Surface and Volume Properties
  Accessible surface: 393.835  Positive charged surface: 260.107  Negative charged surface: 133.729  Volume: 189.5
  Hydrophobic surface: 297.35  Hydrophilic surface: 96.485
 
 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.