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NCID-ZINC01565737

 MMsINC code: MMs02227223
Type: Neutral
Formula: C8H10N2O3
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\N(C)C
InChI:   InChI=1/C8H10N2O3/c1-9(2)6-5-7-3-4-8(13-7)10(11)12/h3-6H,1-2H3/b6-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.179 g/mol  logS: -2.38196  SlogP: 1.7201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175729  Sterimol/B1: 2.55373  Sterimol/B2: 2.83502  Sterimol/B3: 3.51151
  Sterimol/B4: 5.36326  Sterimol/L: 11.43 
 
 Surface and Volume Properties
  Accessible surface: 372.826  Positive charged surface: 224.732  Negative charged surface: 148.094  Volume: 168.25
  Hydrophobic surface: 272.808  Hydrophilic surface: 100.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.