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PUBCHEM-ZINC02001245

 MMsINC code: MMs02843504
Type: Neutral
Formula: C13H14N2O2
SMILES:   Oc1cc2c(cc1C(=O)NCCN)cccc2
InChI:   InChI=1/C13H14N2O2/c14-5-6-15-13(17)11-7-9-3-1-2-4-10(9)8-12(11)16/h1-4,7-8,16H,5-6,14H2,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -2.7383  SlogP: 1.2339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111669  Sterimol/B1: 2.39141  Sterimol/B2: 2.45742  Sterimol/B3: 2.48896
  Sterimol/B4: 7.16186  Sterimol/L: 15.1194 
 
 Surface and Volume Properties
  Accessible surface: 462.476  Positive charged surface: 295.012  Negative charged surface: 156.392  Volume: 222
  Hydrophobic surface: 315.003  Hydrophilic surface: 147.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02843505
PUBCHEM-ZINC02001245