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NCID-ZINC05208797

 MMsINC code: MMs02449277
Type: Neutral
Formula: C9H8N4O
SMILES:   O=C(N)\C=C/c1c2nccnc2[nH]c1
InChI:   InChI=1/C9H8N4O/c10-7(14)2-1-6-5-13-9-8(6)11-3-4-12-9/h1-5H,(H2,10,14)(H,12,13)/b2-1-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.19 g/mol  logS: -1.59486  SlogP: 0.4564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0749301  Sterimol/B1: 2.39816  Sterimol/B2: 2.41694  Sterimol/B3: 3.3981
  Sterimol/B4: 5.31056  Sterimol/L: 12.2956 
 
 Surface and Volume Properties
  Accessible surface: 371.34  Positive charged surface: 269.371  Negative charged surface: 101.969  Volume: 169.75
  Hydrophobic surface: 199.101  Hydrophilic surface: 172.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.