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ENAMINE-ZINC05257551

 MMsINC code: MMs01602713
Type: Tautomer
Formula: C9H11N3O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\N(C)C
InChI:   InChI=1/C9H11N3O3/c1-11(2)10-6-7-5-8(12(14)15)3-4-9(7)13/h3-6,13H,1-2H3/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.205 g/mol  logS: -1.68691  SlogP: 1.1959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015103  Sterimol/B1: 2.41489  Sterimol/B2: 2.49943  Sterimol/B3: 2.89691
  Sterimol/B4: 5.88835  Sterimol/L: 13.5883 
 
 Surface and Volume Properties
  Accessible surface: 415.559  Positive charged surface: 272.551  Negative charged surface: 143.009  Volume: 191.5
  Hydrophobic surface: 277.94  Hydrophilic surface: 137.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01602712
ENAMINE-ZINC05257551