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MDPI-ZINC03852559

 MMsINC code: MMs02183956
Type: Neutral
Formula: C5H4N4O2
SMILES:   O=[N+]([O-])c1n(ncc1C#N)C
InChI:   InChI=1/C5H4N4O2/c1-8-5(9(10)11)4(2-6)3-7-8/h3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.113 g/mol  logS: -1.16735  SlogP: 0.559184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713402  Sterimol/B1: 2.86455  Sterimol/B2: 2.86574  Sterimol/B3: 3.67251
  Sterimol/B4: 4.54316  Sterimol/L: 9.90294 
 
 Surface and Volume Properties
  Accessible surface: 315.644  Positive charged surface: 162.541  Negative charged surface: 153.103  Volume: 125.875
  Hydrophobic surface: 139.211  Hydrophilic surface: 176.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.