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MAYBRIDGE-ZINC00091119

 MMsINC code: MMs02130295
Type: Neutral
Formula: C8H8N4O
SMILES:   O=C(Nc1cc2c([nH]nc2)cc1)N
InChI:   InChI=1/C8H8N4O/c9-8(13)11-6-1-2-7-5(3-6)4-10-12-7/h1-4H,(H,10,12)(H3,9,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.179 g/mol  logS: -1.8169  SlogP: 1.0535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140334  Sterimol/B1: 2.097  Sterimol/B2: 2.88236  Sterimol/B3: 2.95369
  Sterimol/B4: 5.14446  Sterimol/L: 12.1049 
 
 Surface and Volume Properties
  Accessible surface: 354.659  Positive charged surface: 229.716  Negative charged surface: 119.776  Volume: 155.75
  Hydrophobic surface: 168.312  Hydrophilic surface: 186.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.