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PUBCHEM-ZINC05875871

 MMsINC code: MMs03425691
Type: Neutral
Formula: C14H15ClN4
SMILES:   Clc1nnc(NN=C2CCCCC2)c2c1cccc2
InChI:   InChI=1/C14H15ClN4/c15-13-11-8-4-5-9-12(11)14(19-17-13)18-16-10-6-2-1-3-7-10/h4-5,8-9H,1-3,6-7H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.755 g/mol  logS: -4.33862  SlogP: 4.0152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313397  Sterimol/B1: 2.5629  Sterimol/B2: 3.00683  Sterimol/B3: 3.08878
  Sterimol/B4: 7.09882  Sterimol/L: 14.2152 
 
 Surface and Volume Properties
  Accessible surface: 497.692  Positive charged surface: 259.613  Negative charged surface: 227.008  Volume: 256.5
  Hydrophobic surface: 418.903  Hydrophilic surface: 78.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.