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PUBCHEM-ZINC05665632

 MMsINC code: MMs03339943
Type: Neutral
Formula: C9H13N3O
SMILES:   O=C(Nc1ncccn1)C(CC)C
InChI:   InChI=1/C9H13N3O/c1-3-7(2)8(13)12-9-10-5-4-6-11-9/h4-7H,3H2,1-2H3,(H,10,11,12,13)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.40565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.223 g/mol  logS: -2.01769  SlogP: 1.4612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407695  Sterimol/B1: 2.52502  Sterimol/B2: 3.29151  Sterimol/B3: 3.50668
  Sterimol/B4: 4.25148  Sterimol/L: 13.3281 
 
 Surface and Volume Properties
  Accessible surface: 391.704  Positive charged surface: 292.912  Negative charged surface: 98.7917  Volume: 181.25
  Hydrophobic surface: 279.701  Hydrophilic surface: 112.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.