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NCID-ZINC05759546

 MMsINC code: MMs02495475
Type: Neutral
Formula: C10H8N6O
SMILES:   O=C(N=[N+]=[N-])c1cnn(c1N)-c1ccccc1
InChI:   InChI=1/C10H8N6O/c11-9-8(10(17)14-15-12)6-13-16(9)7-4-2-1-3-5-7/h1-6H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.215 g/mol  logS: -2.09792  SlogP: 1.905  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0184189  Sterimol/B1: 2.47152  Sterimol/B2: 2.57715  Sterimol/B3: 3.47646
  Sterimol/B4: 4.06372  Sterimol/L: 15.3349 
 
 Surface and Volume Properties
  Accessible surface: 421.989  Positive charged surface: 194.951  Negative charged surface: 227.038  Volume: 196.625
  Hydrophobic surface: 245.589  Hydrophilic surface: 176.4
 
 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.