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KEYORGANICS-ZINC01405200

 MMsINC code: MMs02108923
Type: Neutral
Formula: C10H11ClN4
SMILES:   Clc1ccc(cc1)-c1nnnn1CCC
InChI:   InChI=1/C10H11ClN4/c1-2-7-15-10(12-13-14-15)8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.679 g/mol  logS: -3.1784  SlogP: 2.6699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515344  Sterimol/B1: 2.65805  Sterimol/B2: 2.95025  Sterimol/B3: 3.17591
  Sterimol/B4: 6.99825  Sterimol/L: 11.7784 
 
 Surface and Volume Properties
  Accessible surface: 411.642  Positive charged surface: 181.799  Negative charged surface: 196.268  Volume: 203.25
  Hydrophobic surface: 344.46  Hydrophilic surface: 67.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.