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NIH-ZINC00505603

 MMsINC code: MMs02521881
Type: Neutral
Formula: C11H15N5
SMILES:   n1n(C)c(\N=C\N2CCCCC2)c(c1)C#N
InChI:   InChI=1/C11H15N5/c1-15-11(10(7-12)8-14-15)13-9-16-5-3-2-4-6-16/h8-9H,2-6H2,1H3/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.276 g/mol  logS: -1.21842  SlogP: 1.79668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128828  Sterimol/B1: 1.98089  Sterimol/B2: 3.59991  Sterimol/B3: 3.9579
  Sterimol/B4: 7.84649  Sterimol/L: 12.7101 
 
 Surface and Volume Properties
  Accessible surface: 455.037  Positive charged surface: 355.959  Negative charged surface: 99.0785  Volume: 219.625
  Hydrophobic surface: 340.366  Hydrophilic surface: 114.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.