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IBS-ZINC02236986

 MMsINC code: MMs01812047
Type: Neutral
Formula: C17H12Cl2N4O
SMILES:   Clc1cccc(Cl)c1C1NC(=O)c2c(n(nc2)-c2ccccc2)N1
InChI:   InChI=1/C17H12Cl2N4O/c18-12-7-4-8-13(19)14(12)15-21-16-11(17(24)22-15)9-20-23(16)10-5-2-1-3-6-10/h1-9,15,21H,(H,22,24)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.216 g/mol  logS: -5.05869  SlogP: 4.1287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152225  Sterimol/B1: 3.89746  Sterimol/B2: 3.9556  Sterimol/B3: 4.16908
  Sterimol/B4: 6.19586  Sterimol/L: 13.3243 
 
 Surface and Volume Properties
  Accessible surface: 508.61  Positive charged surface: 255.729  Negative charged surface: 252.881  Volume: 298.875
  Hydrophobic surface: 416.484  Hydrophilic surface: 92.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.