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ASINEX-ZINC00167345

 MMsINC code: MMs00083462
Type: Neutral
Formula: C10H8N4O
SMILES:   O=C(C)C=1C=Nc2n(ncc2C#N)C=1C
InChI:   InChI=1/C10H8N4O/c1-6-9(7(2)15)5-12-10-8(3-11)4-13-14(6)10/h4-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.201 g/mol  logS: -1.60983  SlogP: 1.29068  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0500946  Sterimol/B1: 2.09424  Sterimol/B2: 2.90562  Sterimol/B3: 3.11714
  Sterimol/B4: 6.32177  Sterimol/L: 12.2994 
 
 Surface and Volume Properties
  Accessible surface: 395.594  Positive charged surface: 233.14  Negative charged surface: 162.454  Volume: 186.25
  Hydrophobic surface: 231.195  Hydrophilic surface: 164.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.