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CHEMBRIDGE-ZINC01069718

MMsINC code: MMs00657884

Type: Neutral
Formula: C15H15N5
SMILES:   n1cnc2n(cnc2c1NCc1ccccc1)CC=C
InChI:   InChI=1/C15H15N5/c1-2-8-20-11-19-13-14(17-10-18-15(13)20)16-9-12-6-4-3-5-7-12/h2-7,10-11H,1,8-9H2,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.4482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.32 g/mol  logS: -3.7378  SlogP: 3.1572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620237  Sterimol/B1: 2.78232  Sterimol/B2: 2.83591  Sterimol/B3: 4.37659
  Sterimol/B4: 6.37542  Sterimol/L: 16.7798 
 
 Surface and Volume Properties
  Accessible surface: 530.913  Positive charged surface: 361.88  Negative charged surface: 169.033  Volume: 265.875
  Hydrophobic surface: 374.133  Hydrophilic surface: 156.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.