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PUBCHEM-ZINC00159663

 MMsINC code: MMs02635995
Type: Neutral
Formula: C9H11N5O
SMILES:   O1CCN(CC1)c1nc(N)c(cn1)C#N
InChI:   InChI=1/C9H11N5O/c10-5-7-6-12-9(13-8(7)11)14-1-3-15-4-2-14/h6H,1-4H2,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.221 g/mol  logS: -1.49144  SlogP: -0.232916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475295  Sterimol/B1: 2.47983  Sterimol/B2: 2.79719  Sterimol/B3: 3.1643
  Sterimol/B4: 5.56984  Sterimol/L: 12.9144 
 
 Surface and Volume Properties
  Accessible surface: 405.061  Positive charged surface: 322.345  Negative charged surface: 82.7158  Volume: 187.125
  Hydrophobic surface: 219.497  Hydrophilic surface: 185.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.