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PUBCHEM-ZINC04677106

 MMsINC code: MMs03153315
Type: Neutral
Formula: C13H13ClN2O
SMILES:   Clc1cc(CNCc2ncccc2)c(O)cc1
InChI:   InChI=1/C13H13ClN2O/c14-11-4-5-13(17)10(7-11)8-15-9-12-3-1-2-6-16-12/h1-7,15,17H,8-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.713 g/mol  logS: -2.1604  SlogP: 3.2632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111344  Sterimol/B1: 2.53765  Sterimol/B2: 3.7391  Sterimol/B3: 4.31355
  Sterimol/B4: 5.03631  Sterimol/L: 14.0331 
 
 Surface and Volume Properties
  Accessible surface: 483.442  Positive charged surface: 282.705  Negative charged surface: 200.737  Volume: 235.5
  Hydrophobic surface: 403.893  Hydrophilic surface: 79.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03153316
PUBCHEM-ZINC04677106