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NCID-ZINC05012609

 MMsINC code: MMs02428096
Type: Neutral
Formula: C5H7N5O2
SMILES:   O=C1NC(=NC(NC)=C1N=O)N
InChI:   InChI=1/C5H7N5O2/c1-7-3-2(10-12)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.41682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.144 g/mol  logS: -1.22848  SlogP: -1.4142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193956  Sterimol/B1: 2.31976  Sterimol/B2: 2.42387  Sterimol/B3: 3.5706
  Sterimol/B4: 6.22779  Sterimol/L: 9.75624 
 
 Surface and Volume Properties
  Accessible surface: 337.334  Positive charged surface: 231.446  Negative charged surface: 105.887  Volume: 139.125
  Hydrophobic surface: 143.487  Hydrophilic surface: 193.847
 
 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.