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NCID-ZINC01701883

 MMsINC code: MMs02331316
Type: Neutral
Formula: C9H11ClN4
SMILES:   Clc1ncnc2n(cnc12)C(C)(C)C
InChI:   InChI=1/C9H11ClN4/c1-9(2,3)14-5-13-6-7(10)11-4-12-8(6)14/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.668 g/mol  logS: -3.39313  SlogP: 2.5462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15403  Sterimol/B1: 3.20578  Sterimol/B2: 3.61877  Sterimol/B3: 3.62951
  Sterimol/B4: 5.02779  Sterimol/L: 11.6705 
 
 Surface and Volume Properties
  Accessible surface: 392.036  Positive charged surface: 236.901  Negative charged surface: 155.134  Volume: 194.5
  Hydrophobic surface: 255.561  Hydrophilic surface: 136.475
 
 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.