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NCID-ZINC01657789

 MMsINC code: MMs02295860
Type: Neutral
Formula: C8H4N4O2
SMILES:   O=C1NC(=O)NC=C1C=C(C#N)C#N
InChI:   InChI=1/C8H4N4O2/c9-2-5(3-10)1-6-4-11-8(14)12-7(6)13/h1,4H,(H2,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.73481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.146 g/mol  logS: -1.69279  SlogP: -0.316732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751637  Sterimol/B1: 2.097  Sterimol/B2: 3.19502  Sterimol/B3: 4.04852
  Sterimol/B4: 5.15721  Sterimol/L: 12.3331 
 
 Surface and Volume Properties
  Accessible surface: 357.176  Positive charged surface: 171.82  Negative charged surface: 185.355  Volume: 158.875
  Hydrophobic surface: 56.6701  Hydrophilic surface: 300.5059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.