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NCID-ZINC01713192

 MMsINC code: MMs02339750
Type: Neutral
Formula: C9H8N4O
SMILES:   O=C(NN)c1nc2c(nc1)cccc2
InChI:   InChI=1/C9H8N4O/c10-13-9(14)8-5-11-6-3-1-2-4-7(6)12-8/h1-5H,10H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.19 g/mol  logS: -1.06905  SlogP: 0.2333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00257827  Sterimol/B1: 2.097  Sterimol/B2: 2.18886  Sterimol/B3: 3.85483
  Sterimol/B4: 4.43457  Sterimol/L: 12.8419 
 
 Surface and Volume Properties
  Accessible surface: 372.865  Positive charged surface: 231.762  Negative charged surface: 141.104  Volume: 170.75
  Hydrophobic surface: 200.233  Hydrophilic surface: 172.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.