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CHEMBLOCK-ZINC00065137

 MMsINC code: MMs00493142
Type: Ionized
Formula: C12H11N2O+
SMILES:   O=C1Nc2c3c1cccc3c(cc2)C[NH3+]
InChI:   InChI=1/C12H10N2O/c13-6-7-4-5-10-11-8(7)2-1-3-9(11)12(15)14-10/h1-5H,6,13H2,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.233 g/mol  logS: -3.22778  SlogP: 1.4138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054923  Sterimol/B1: 2.46898  Sterimol/B2: 2.57304  Sterimol/B3: 2.89564
  Sterimol/B4: 7.52778  Sterimol/L: 11.7859 
 
 Surface and Volume Properties
  Accessible surface: 388.728  Positive charged surface: 253.495  Negative charged surface: 124.937  Volume: 192.125
  Hydrophobic surface: 230.001  Hydrophilic surface: 158.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00493141
CHEMBLOCK-ZINC00065137