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LOPAC-ZINC00901885

 MMsINC code: MMs02125448
Type: Neutral
Formula: C6H5N5O2
SMILES:   O=C1NC(=NC=2NC(=O)C=NC1=2)N
InChI:   InChI=1/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.139 g/mol  logS: -1.48285  SlogP: -2.1994  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.56465e-07  Sterimol/B1: 2.09602  Sterimol/B2: 2.09806  Sterimol/B3: 3.94282
  Sterimol/B4: 4.28749  Sterimol/L: 10.7404 
 
 Surface and Volume Properties
  Accessible surface: 319.511  Positive charged surface: 212.189  Negative charged surface: 107.323  Volume: 139.875
  Hydrophobic surface: 29.5697  Hydrophilic surface: 289.9413
 
 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.