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IBS-ZINC05274258

 MMsINC code: MMs01936648
Type: Neutral
Formula: C19H21ClN6O
SMILES:   Clc1cc2c([nH]cc2CCN/C(=N/C(=O)C)/Nc2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C19H21ClN6O/c1-11-8-12(2)24-19(23-11)26-18(25-13(3)27)21-7-6-14-10-22-17-5-4-15(20)9-16(14)17/h4-5,8-10,22H,6-7H2,1-3H3,(H2,21,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.871 g/mol  logS: -4.90257  SlogP: 3.37481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848941  Sterimol/B1: 5.03185  Sterimol/B2: 5.41892  Sterimol/B3: 6.13293
  Sterimol/B4: 6.49374  Sterimol/L: 16.8637 
 
 Surface and Volume Properties
  Accessible surface: 666.525  Positive charged surface: 393.778  Negative charged surface: 268.187  Volume: 359.75
  Hydrophobic surface: 529.517  Hydrophilic surface: 137.008
 
 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.