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ENAMINE-ZINC03394976

 MMsINC code: MMs01416270
Type: Neutral
Formula: C18H16N4O4
SMILES:   O(C)c1cc(ccc1OC)-c1nn(cc1\C=C(\C#N)/C(O)=O)CCC#N
InChI:   InChI=1/C18H16N4O4/c1-25-15-5-4-12(9-16(15)26-2)17-14(8-13(10-20)18(23)24)11-22(21-17)7-3-6-19/h4-5,8-9,11H,3,7H2,1-2H3,(H,23,24)/b13-8-

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Potential Energy
Epot(MMFF94)=87.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.35 g/mol  logS: -3.33234  SlogP: 2.73897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810547  Sterimol/B1: 2.44931  Sterimol/B2: 4.54555  Sterimol/B3: 6.33967
  Sterimol/B4: 7.1435  Sterimol/L: 15.9929 
 
 Surface and Volume Properties
  Accessible surface: 623.653  Positive charged surface: 421.803  Negative charged surface: 201.85  Volume: 327
  Hydrophobic surface: 356.25  Hydrophilic surface: 267.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs01416271
ENAMINE-ZINC03394976