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NCID-ZINC05853327

 MMsINC code: MMs02508288
Type: Neutral
Formula: C15H17N3O3
SMILES:   O(CC)c1ccc(cc1)\C=C/1\N(C)/C(/NC\1=O)=N\C(=O)C
InChI:   InChI=1/C15H17N3O3/c1-4-21-12-7-5-11(6-8-12)9-13-14(20)17-15(18(13)3)16-10(2)19/h5-9H,4H2,1-3H3,(H,16,17,19,20)/b13-9+

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Potential Energy
Epot(MMFF94)=53.8728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.319 g/mol  logS: -3.24079  SlogP: 1.3903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225201  Sterimol/B1: 2.79827  Sterimol/B2: 2.92694  Sterimol/B3: 3.11921
  Sterimol/B4: 5.99301  Sterimol/L: 17.5576 
 
 Surface and Volume Properties
  Accessible surface: 540.402  Positive charged surface: 373.455  Negative charged surface: 166.947  Volume: 273.375
  Hydrophobic surface: 413.095  Hydrophilic surface: 127.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.