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NCID-ZINC04877695

 MMsINC code: MMs02411472
Type: Neutral
Formula: C8H10N4O4
SMILES:   O=[N+]([O-])c1cc(N)cc([N+](=O)[O-])c1N(C)C
InChI:   InChI=1/C8H10N4O4/c1-10(2)8-6(11(13)14)3-5(9)4-7(8)12(15)16/h3-4H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.192 g/mol  logS: -2.61363  SlogP: 1.1512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132124  Sterimol/B1: 2.28259  Sterimol/B2: 4.70057  Sterimol/B3: 5.15155
  Sterimol/B4: 5.37144  Sterimol/L: 10.5945 
 
 Surface and Volume Properties
  Accessible surface: 382.077  Positive charged surface: 220.457  Negative charged surface: 161.62  Volume: 182.875
  Hydrophobic surface: 196.135  Hydrophilic surface: 185.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.