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IFLAB-ZINC05255899

MMsINC code: MMs02085657

Type: Neutral
Formula: C14H19ClN6
SMILES:   Clc1cc(Nc2nc(nc(n2)NCC)NCC)c(cc1)C
InChI:   InChI=1/C14H19ClN6/c1-4-16-12-19-13(17-5-2)21-14(20-12)18-11-8-10(15)7-6-9(11)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)=-38.7812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.801 g/mol  logS: -5.01784  SlogP: 3.44062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04796  Sterimol/B1: 2.06565  Sterimol/B2: 2.926  Sterimol/B3: 4.32009
  Sterimol/B4: 10.6762  Sterimol/L: 15.0519 
 
 Surface and Volume Properties
  Accessible surface: 556.823  Positive charged surface: 367.777  Negative charged surface: 189.046  Volume: 292.625
  Hydrophobic surface: 396.209  Hydrophilic surface: 160.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.