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PUBCHEM-ZINC02016852

 MMsINC code: MMs02852745
Type: Neutral
Formula: C13H16N2O
SMILES:   Oc1cc2c([nH]cc2C2N(CCC2)C)cc1
InChI:   InChI=1/C13H16N2O/c1-15-6-2-3-13(15)11-8-14-12-5-4-9(16)7-10(11)12/h4-5,7-8,13-14,16H,2-3,6H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.284 g/mol  logS: -1.73666  SlogP: 2.7357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140381  Sterimol/B1: 2.22008  Sterimol/B2: 4.034  Sterimol/B3: 4.76903
  Sterimol/B4: 5.65084  Sterimol/L: 12.6161 
 
 Surface and Volume Properties
  Accessible surface: 435.402  Positive charged surface: 314.519  Negative charged surface: 116.533  Volume: 221.125
  Hydrophobic surface: 338.252  Hydrophilic surface: 97.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02852746
PUBCHEM-ZINC02016852