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AURORAFEINCHEMIE-ZINC02558668

 MMsINC code: MMs00454741
Type: Neutral
Formula: C5H5N5O
SMILES:   ONc1ncnc2[nH]cnc12
InChI:   InChI=1/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.129 g/mol  logS: -1.30747  SlogP: 0.154  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.44527e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09923  Sterimol/B3: 2.26511
  Sterimol/B4: 6.13171  Sterimol/L: 10.0395 
 
 Surface and Volume Properties
  Accessible surface: 310.207  Positive charged surface: 234.998  Negative charged surface: 75.2097  Volume: 125.375
  Hydrophobic surface: 97.8467  Hydrophilic surface: 212.3603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.