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NCID-ZINC04982986

 MMsINC code: MMs02423514
Type: Neutral
Formula: C8H10N4O2
SMILES:   O=[N+]([O-])c1ccccc1N=NN(C)C
InChI:   InChI=1/C8H10N4O2/c1-11(2)10-9-7-5-3-4-6-8(7)12(13)14/h3-6H,1-2H3/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.194 g/mol  logS: -2.01692  SlogP: 2.1551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157009  Sterimol/B1: 2.51367  Sterimol/B2: 2.51779  Sterimol/B3: 3.70028
  Sterimol/B4: 5.62023  Sterimol/L: 12.193 
 
 Surface and Volume Properties
  Accessible surface: 396.674  Positive charged surface: 247.355  Negative charged surface: 149.32  Volume: 180
  Hydrophobic surface: 326.766  Hydrophilic surface: 69.908
 
 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.