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CHEMBLOCK-ZINC04343605

 MMsINC code: MMs00548184
Type: Neutral
Formula: C5H4N4O2
SMILES:   O=[N+]([O-])c1nn(cc1C#N)C
InChI:   InChI=1/C5H4N4O2/c1-8-3-4(2-6)5(7-8)9(10)11/h3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0677 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: 0.0226241  Sterimol/B1: 2.09723  Sterimol/B2: 2.51307  Sterimol/B3: 4.13289
  Sterimol/B4: 4.71084  Sterimol/L: 9.70886 
 
 Surface and Volume Properties
  Accessible surface: 318.225  Positive charged surface: 159.767  Negative charged surface: 158.459  Volume: 124.5
  Hydrophobic surface: 112.82  Hydrophilic surface: 205.405
 
 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.