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ASINEX-ZINC00343411

 MMsINC code: MMs00121502
Type: Neutral
Formula: C5H5N3O2
SMILES:   O=[N+]([O-])c1ncn(c1)C=C
InChI:   InChI=1/C5H5N3O2/c1-2-7-3-5(6-4-7)8(9)10/h2-4H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.114 g/mol  logS: -1.24758  SlogP: 0.8918  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.28684e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.1006  Sterimol/B3: 3.33183
  Sterimol/B4: 3.4652  Sterimol/L: 11.0004 
 
 Surface and Volume Properties
  Accessible surface: 301.639  Positive charged surface: 127.452  Negative charged surface: 174.187  Volume: 119.625
  Hydrophobic surface: 127.689  Hydrophilic surface: 173.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.