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ENAMINE-ZINC07026650

 MMsINC code: MMs01721026
Type: Tautomer
Formula: C14H11N3O3
SMILES:   O1C=C(C=CC1=O)C(=O)NCc1nc2n(c1)C=CC=C2
InChI:   InChI=1/C14H11N3O3/c18-13-5-4-10(9-20-13)14(19)15-7-11-8-17-6-2-1-3-12(17)16-11/h1-6,8-9H,7H2,(H,15,19)

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Potential Energy
Epot(MMFF94)=60.6815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.26 g/mol  logS: -2.57997  SlogP: 1.2601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621255  Sterimol/B1: 3.26359  Sterimol/B2: 3.37182  Sterimol/B3: 4.52063
  Sterimol/B4: 5.32801  Sterimol/L: 15.8028 
 
 Surface and Volume Properties
  Accessible surface: 496.489  Positive charged surface: 248.67  Negative charged surface: 247.819  Volume: 243.25
  Hydrophobic surface: 343.597  Hydrophilic surface: 152.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01721025
ENAMINE-ZINC07026650