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ASINEX-ZINC00360598

 MMsINC code: MMs00124154
Type: Neutral
Formula: C14H17ClN6O2
SMILES:   Clc1nc(nc(n1)NNC(=O)C(Oc1ccccc1)C)NCC
InChI:   InChI=1/C14H17ClN6O2/c1-3-16-13-17-12(15)18-14(19-13)21-20-11(22)9(2)23-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,20,22)(H2,16,17,18,19,21)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.783 g/mol  logS: -5.18469  SlogP: 1.8674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236967  Sterimol/B1: 2.75207  Sterimol/B2: 3.25605  Sterimol/B3: 4.35605
  Sterimol/B4: 6.56161  Sterimol/L: 20.3983 
 
 Surface and Volume Properties
  Accessible surface: 614.422  Positive charged surface: 351.796  Negative charged surface: 262.626  Volume: 300.75
  Hydrophobic surface: 408.136  Hydrophilic surface: 206.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.