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CHEMBLOCK-ZINC01470729

 MMsINC code: MMs00528363
Type: Neutral
Formula: C5H4N4O2
SMILES:   O=C1NNC(=O)c2[nH]cnc12
InChI:   InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)5(11)9-8-4/h1H,(H,6,7)(H,8,10)(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.113 g/mol  logS: -0.84796  SlogP: -1.2021  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.74254e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09823  Sterimol/B3: 3.84945
  Sterimol/B4: 4.83301  Sterimol/L: 9.3085 
 
 Surface and Volume Properties
  Accessible surface: 292.439  Positive charged surface: 183.214  Negative charged surface: 109.225  Volume: 117.75
  Hydrophobic surface: 70.3866  Hydrophilic surface: 222.0524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.