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NCID-ZINC05370922

 MMsINC code: MMs02455798
Type: Neutral
Formula: C16H16N4O4
SMILES:   OCCNC(=O)c1ccc(cc1)\C=C/c1ncc([N+](=O)[O-])n1C=C
InChI:   InChI=1/C16H16N4O4/c1-2-19-14(18-11-15(19)20(23)24)8-5-12-3-6-13(7-4-12)16(22)17-9-10-21/h2-8,11,21H,1,9-10H2,(H,17,22)/b8-5-

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Potential Energy
Epot(MMFF94)=113.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.328 g/mol  logS: -3.27027  SlogP: 1.7843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453102  Sterimol/B1: 2.85805  Sterimol/B2: 3.216  Sterimol/B3: 4.67894
  Sterimol/B4: 6.50445  Sterimol/L: 16.4599 
 
 Surface and Volume Properties
  Accessible surface: 572.978  Positive charged surface: 340.258  Negative charged surface: 232.72  Volume: 296.5
  Hydrophobic surface: 379.562  Hydrophilic surface: 193.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.