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CHEMBRIDGE-ZINC04810180

 MMsINC code: MMs00788756
Type: Neutral
Formula: C15H19N3O
SMILES:   O=C(NC1CCCC1)Cn1c2c(nc1C)cccc2
InChI:   InChI=1/C15H19N3O/c1-11-16-13-8-4-5-9-14(13)18(11)10-15(19)17-12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10H2,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.337 g/mol  logS: -2.81937  SlogP: 2.66992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061387  Sterimol/B1: 2.18973  Sterimol/B2: 3.14604  Sterimol/B3: 3.46515
  Sterimol/B4: 8.31915  Sterimol/L: 14.571 
 
 Surface and Volume Properties
  Accessible surface: 510.445  Positive charged surface: 338.717  Negative charged surface: 171.728  Volume: 262.25
  Hydrophobic surface: 454.303  Hydrophilic surface: 56.142
 
 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.