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PUBCHEM-ZINC01433256

 MMsINC code: MMs02805173
Type: Ionized
Formula: C13H13N2O+
SMILES:   Oc1ccc(cc1)-c1ccc(cc1)C(=[NH2+])N
InChI:   InChI=1/C13H12N2O/c14-13(15)11-3-1-9(2-4-11)10-5-7-12(16)8-6-10/h1-8,16H,(H3,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.26 g/mol  logS: -3.8778  SlogP: 0.5236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593558  Sterimol/B1: 2.42675  Sterimol/B2: 2.79941  Sterimol/B3: 3.58572
  Sterimol/B4: 4.6913  Sterimol/L: 14.7123 
 
 Surface and Volume Properties
  Accessible surface: 443.064  Positive charged surface: 277.054  Negative charged surface: 160.435  Volume: 215.125
  Hydrophobic surface: 270.417  Hydrophilic surface: 172.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02805172
PUBCHEM-ZINC01433256