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ASINEX-ZINC00102274

 MMsINC code: MMs00075228
Type: Neutral
Formula: C9H13ClN6
SMILES:   Clc1nc(nc(n1)N(C#N)C)N(CC)CC
InChI:   InChI=1/C9H13ClN6/c1-4-16(5-2)9-13-7(10)12-8(14-9)15(3)6-11/h4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-55.9624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.698 g/mol  logS: -3.93228  SlogP: 1.28848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910894  Sterimol/B1: 2.23482  Sterimol/B2: 4.1164  Sterimol/B3: 4.6034
  Sterimol/B4: 6.30919  Sterimol/L: 12.2571 
 
 Surface and Volume Properties
  Accessible surface: 457.294  Positive charged surface: 288.996  Negative charged surface: 168.298  Volume: 222.75
  Hydrophobic surface: 295.502  Hydrophilic surface: 161.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.