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NCID-ZINC05460879

MMsINC code: MMs02463818

Type: Neutral
Formula: C7H8N4O
SMILES:   O=C1n2nc(N)cc2N=C(C1)C
InChI:   InChI=1/C7H8N4O/c1-4-2-7(12)11-6(9-4)3-5(8)10-11/h3H,2H2,1H3,(H2,8,10)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=26.1055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.168 g/mol  logS: -0.9394  SlogP: 0.6016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221176  Sterimol/B1: 2.37469  Sterimol/B2: 2.37542  Sterimol/B3: 2.56449
  Sterimol/B4: 5.73383  Sterimol/L: 11.2447 
 
 Surface and Volume Properties
  Accessible surface: 342.107  Positive charged surface: 206.221  Negative charged surface: 135.886  Volume: 149.375
  Hydrophobic surface: 175.489  Hydrophilic surface: 166.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.