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OTAVA-ZINC05009475

 MMsINC code: MMs02586507
Type: Neutral
Formula: C9H16N4O
SMILES:   O=C1NC(=NN=C1C)NCCCCC
InChI:   InChI=1/C9H16N4O/c1-3-4-5-6-10-9-11-8(14)7(2)12-13-9/h3-6H2,1-2H3,(H2,10,11,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.254 g/mol  logS: -2.34007  SlogP: 0.6279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202618  Sterimol/B1: 2.37588  Sterimol/B2: 2.51167  Sterimol/B3: 2.8046
  Sterimol/B4: 4.29643  Sterimol/L: 15.85 
 
 Surface and Volume Properties
  Accessible surface: 438.866  Positive charged surface: 314.056  Negative charged surface: 124.81  Volume: 198.125
  Hydrophobic surface: 271.172  Hydrophilic surface: 167.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.