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IFLAB-ZINC01561966

 MMsINC code: MMs01985162
Type: Neutral
Formula: C9H13ClN4
SMILES:   Clc1ncnc(NC2CCCC2)c1N
InChI:   InChI=1/C9H13ClN4/c10-8-7(11)9(13-5-12-8)14-6-3-1-2-4-6/h5-6H,1-4,11H2,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.684 g/mol  logS: -2.11781  SlogP: 2.0667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112222  Sterimol/B1: 2.55648  Sterimol/B2: 3.4141  Sterimol/B3: 3.52845
  Sterimol/B4: 5.99691  Sterimol/L: 12.7824 
 
 Surface and Volume Properties
  Accessible surface: 405.137  Positive charged surface: 272.205  Negative charged surface: 132.932  Volume: 196.625
  Hydrophobic surface: 287.761  Hydrophilic surface: 117.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.