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SPECS-ZINC04114388

 MMsINC code: MMs03937256
Type: Neutral
Formula: C4H4N4O2
SMILES:   O=[N+]([O-])c1cncnc1N
InChI:   InChI=1/C4H4N4O2/c5-4-3(8(9)10)1-6-2-7-4/h1-2H,(H2,5,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.102 g/mol  logS: -1.11011  SlogP: -0.033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000884479  Sterimol/B1: 2.097  Sterimol/B2: 2.10797  Sterimol/B3: 2.62798
  Sterimol/B4: 5.41986  Sterimol/L: 9.15538 
 
 Surface and Volume Properties
  Accessible surface: 273.901  Positive charged surface: 164.002  Negative charged surface: 109.899  Volume: 108.625
  Hydrophobic surface: 71.4082  Hydrophilic surface: 202.4928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.