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PUBCHEM-ZINC05937127

 MMsINC code: MMs03453187
Type: Neutral
Formula: C13H16N2O
SMILES:   O=C(Nc1ccncc1)C1C2CC(C1)CC2
InChI:   InChI=1/C13H16N2O/c16-13(15-11-3-5-14-6-4-11)12-8-9-1-2-10(12)7-9/h3-6,9-10,12H,1-2,7-8H2,(H,14,15,16)/t9-,10+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.284 g/mol  logS: -2.59653  SlogP: 2.4563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979062  Sterimol/B1: 2.56121  Sterimol/B2: 3.40781  Sterimol/B3: 3.59763
  Sterimol/B4: 5.26129  Sterimol/L: 12.9284 
 
 Surface and Volume Properties
  Accessible surface: 429.602  Positive charged surface: 324.437  Negative charged surface: 105.166  Volume: 218.875
  Hydrophobic surface: 383.225  Hydrophilic surface: 46.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.