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VITASM-ZINC04705530

 MMsINC code: MMs03959551
Type: Neutral
Formula: C15H15N3O3
SMILES:   O=C1NC2=C(C=C1C(=O)NCC=C)C(=O)N(C=C2)CC=C
InChI:   InChI=1/C15H15N3O3/c1-3-6-16-13(19)11-9-10-12(17-14(11)20)5-8-18(7-4-2)15(10)21/h3-5,8-9H,1-2,6-7H2,(H,16,19)(H,17,20)

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Potential Energy
Epot(MMFF94)=33.7471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.303 g/mol  logS: -2.66134  SlogP: 0.1408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256799  Sterimol/B1: 2.34865  Sterimol/B2: 3.68249  Sterimol/B3: 3.91824
  Sterimol/B4: 4.9719  Sterimol/L: 17.3999 
 
 Surface and Volume Properties
  Accessible surface: 527.939  Positive charged surface: 309.938  Negative charged surface: 218.001  Volume: 268.625
  Hydrophobic surface: 280.172  Hydrophilic surface: 247.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.