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IFLAB-ZINC05255910

 MMsINC code: MMs02085666
Type: Neutral
Formula: C14H19ClN6O
SMILES:   Clc1cc(Nc2nc(nc(n2)NCC)NCC)c(OC)cc1
InChI:   InChI=1/C14H19ClN6O/c1-4-16-12-19-13(17-5-2)21-14(20-12)18-10-8-9(15)6-7-11(10)22-3/h6-8H,4-5H2,1-3H3,(H3,16,17,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-27.3438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.8 g/mol  logS: -4.90775  SlogP: 3.1408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491477  Sterimol/B1: 2.00012  Sterimol/B2: 2.58147  Sterimol/B3: 4.43719
  Sterimol/B4: 11.2816  Sterimol/L: 14.8964 
 
 Surface and Volume Properties
  Accessible surface: 577.755  Positive charged surface: 412.722  Negative charged surface: 165.033  Volume: 298.875
  Hydrophobic surface: 402.681  Hydrophilic surface: 175.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.