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KEYORGANICS-ZINC01397130

 MMsINC code: MMs02103904
Type: Neutral
Formula: C15H13N3O4
SMILES:   O=C1NC(=O)N(C=C1C#N)CCOC(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H13N3O4/c1-10-2-4-11(5-3-10)14(20)22-7-6-18-9-12(8-16)13(19)17-15(18)21/h2-5,9H,6-7H2,1H3,(H,17,19,21)

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Potential Energy
Epot(MMFF94)=27.0892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.286 g/mol  logS: -3.34401  SlogP: 1.1111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843491  Sterimol/B1: 3.77142  Sterimol/B2: 3.80755  Sterimol/B3: 4.4505
  Sterimol/B4: 5.95294  Sterimol/L: 16.1153 
 
 Surface and Volume Properties
  Accessible surface: 527.539  Positive charged surface: 299.533  Negative charged surface: 228.006  Volume: 271.125
  Hydrophobic surface: 313.603  Hydrophilic surface: 213.936
 
 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.