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PUBCHEM-ZINC01703105

 MMsINC code: MMs02818855
Type: Neutral
Formula: C11H11ClN2
SMILES:   Clc1cc2nc3n(CCCC3)c2cc1
InChI:   InChI=1/C11H11ClN2/c12-8-4-5-10-9(7-8)13-11-3-1-2-6-14(10)11/h4-5,7H,1-3,6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.676 g/mol  logS: -2.85211  SlogP: 3.29237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432797  Sterimol/B1: 2.82933  Sterimol/B2: 2.88987  Sterimol/B3: 2.99752
  Sterimol/B4: 4.85712  Sterimol/L: 13.0544 
 
 Surface and Volume Properties
  Accessible surface: 393.458  Positive charged surface: 235.252  Negative charged surface: 158.206  Volume: 193
  Hydrophobic surface: 367.657  Hydrophilic surface: 25.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.