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CHEMBLOCK-ZINC04180621

 MMsINC code: MMs00545299
Type: Neutral
Formula: C8H10N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCCN
InChI:   InChI=1/C8H10N4O4/c9-3-4-10-7-2-1-6(11(13)14)5-8(7)12(15)16/h1-2,5,10H,3-4,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.192 g/mol  logS: -2.45316  SlogP: 0.8736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200324  Sterimol/B1: 2.46106  Sterimol/B2: 2.52873  Sterimol/B3: 2.55272
  Sterimol/B4: 6.74368  Sterimol/L: 13.8047 
 
 Surface and Volume Properties
  Accessible surface: 411.463  Positive charged surface: 201.703  Negative charged surface: 209.76  Volume: 188.375
  Hydrophobic surface: 177.503  Hydrophilic surface: 233.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00545300
CHEMBLOCK-ZINC04180621