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NCID-ZINC01729917

 MMsINC code: MMs02353011
Type: Neutral
Formula: C8H7N5O
SMILES:   O=C(Nc1nn(C)c(C#N)c1C#N)C
InChI:   InChI=1/C8H7N5O/c1-5(14)11-8-6(3-9)7(4-10)13(2)12-8/h1-2H3,(H,11,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.178 g/mol  logS: -1.09042  SlogP: 0.481068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196737  Sterimol/B1: 2.09724  Sterimol/B2: 2.51204  Sterimol/B3: 3.74599
  Sterimol/B4: 6.12599  Sterimol/L: 12.1566 
 
 Surface and Volume Properties
  Accessible surface: 392.83  Positive charged surface: 225.58  Negative charged surface: 167.25  Volume: 174
  Hydrophobic surface: 178.815  Hydrophilic surface: 214.015
 
 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.