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ENAMINE-ZINC03227371

 MMsINC code: MMs01317031
Type: Neutral
Formula: C20H14N3O3-
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1\C=C(/C#N)\C(=O)[O-])-c1ccccc1
InChI:   InChI=1/C20H15N3O3/c1-26-18-9-7-14(8-10-18)19-16(11-15(12-21)20(24)25)13-23(22-19)17-5-3-2-4-6-17/h2-11,13H,1H3,(H,24,25)/p-1/b15-11+

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Potential Energy
Epot(MMFF94)=65.1644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.35 g/mol  logS: -5.10698  SlogP: 2.20478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238743  Sterimol/B1: 2.57345  Sterimol/B2: 3.30316  Sterimol/B3: 3.55319
  Sterimol/B4: 10.2425  Sterimol/L: 16.8203 
 
 Surface and Volume Properties
  Accessible surface: 606.191  Positive charged surface: 303.087  Negative charged surface: 303.103  Volume: 327.5
  Hydrophobic surface: 425.777  Hydrophilic surface: 180.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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


MMs01317032
ENAMINE-ZINC03227371