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NCID-ZINC05460184

 MMsINC code: MMs02463689
Type: Neutral
Formula: C4H4N4O4
SMILES:   O=[N+]([O-])c1n(C)c([N+](=O)[O-])nc1
InChI:   InChI=1/C4H4N4O4/c1-6-3(7(9)10)2-5-4(6)8(11)12/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.1 g/mol  logS: -2.37657  SlogP: 0.5957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272928  Sterimol/B1: 1.98473  Sterimol/B2: 2.09823  Sterimol/B3: 2.51287
  Sterimol/B4: 5.6635  Sterimol/L: 10.3494 
 
 Surface and Volume Properties
  Accessible surface: 305.947  Positive charged surface: 133.666  Negative charged surface: 172.281  Volume: 126.625
  Hydrophobic surface: 120.7  Hydrophilic surface: 185.247
 
 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.