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SPECS-ZINC04086520

MMsINC code: MMs03936625

Type: Neutral
Formula: C10H8N4O
SMILES:   [O-][N+](=Nc1cccnc1)c1cccnc1
InChI:   InChI=1/C10H8N4O/c15-14(10-4-2-6-12-8-10)13-9-3-1-5-11-7-9/h1-8H/b14-13+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=126.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.201 g/mol  logS: -1.09469  SlogP: 2.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141184  Sterimol/B1: 2.11857  Sterimol/B2: 2.84122  Sterimol/B3: 4.00088
  Sterimol/B4: 6.08492  Sterimol/L: 10.3839 
 
 Surface and Volume Properties
  Accessible surface: 369.461  Positive charged surface: 233.293  Negative charged surface: 136.168  Volume: 180.125
  Hydrophobic surface: 278.53  Hydrophilic surface: 90.931
 
 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.