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PUBCHEM-ZINC00564636

MMsINC code: MMs02704766

Type: Neutral
Formula: C15H15ClN4
SMILES:   Clc1ccc(NCc2nc3n(c2)C(=CC(=N3)C)C)cc1
InChI:   InChI=1/C15H15ClN4/c1-10-7-11(2)20-9-14(19-15(20)18-10)8-17-13-5-3-12(16)4-6-13/h3-7,9,17H,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.9044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.766 g/mol  logS: -4.12699  SlogP: 4.3818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578395  Sterimol/B1: 2.50224  Sterimol/B2: 3.27934  Sterimol/B3: 3.77871
  Sterimol/B4: 6.5798  Sterimol/L: 17.8091 
 
 Surface and Volume Properties
  Accessible surface: 545.304  Positive charged surface: 295.313  Negative charged surface: 249.991  Volume: 272.125
  Hydrophobic surface: 455.041  Hydrophilic surface: 90.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.