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CHEMBRIDGE-ZINC00541876

MMsINC code: MMs00631710

Type: Neutral
Formula: C15H16N6
SMILES:   [nH]1nc(nc1Nc1nc(cc(n1)C)C)Cc1ccccc1
InChI:   InChI=1/C15H16N6/c1-10-8-11(2)17-14(16-10)19-15-18-13(20-21-15)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,16,17,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.4391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.335 g/mol  logS: -3.97157  SlogP: 2.54591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699791  Sterimol/B1: 1.969  Sterimol/B2: 3.739  Sterimol/B3: 4.26988
  Sterimol/B4: 6.93396  Sterimol/L: 16.0859 
 
 Surface and Volume Properties
  Accessible surface: 543.129  Positive charged surface: 353.685  Negative charged surface: 189.444  Volume: 273.25
  Hydrophobic surface: 428.688  Hydrophilic surface: 114.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.