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CHEMBRIDGE-ZINC00505597

 MMsINC code: MMs00630451
Type: Neutral
Formula: C10H13N5
SMILES:   n1n(C)c(\N=C\N2CCCC2)c(c1)C#N
InChI:   InChI=1/C10H13N5/c1-14-10(9(6-11)7-13-14)12-8-15-4-2-3-5-15/h7-8H,2-5H2,1H3/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.249 g/mol  logS: -1.01665  SlogP: 1.40658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104463  Sterimol/B1: 2.04719  Sterimol/B2: 3.25973  Sterimol/B3: 3.39116
  Sterimol/B4: 7.99104  Sterimol/L: 12.629 
 
 Surface and Volume Properties
  Accessible surface: 444.088  Positive charged surface: 342.285  Negative charged surface: 101.803  Volume: 204.25
  Hydrophobic surface: 324.624  Hydrophilic surface: 119.464
 
 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.