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IBS-ZINC05452374

 MMsINC code: MMs01949132
Type: Neutral
Formula: C14H13N3O3
SMILES:   Oc1cc(ccc1)C1C2=C(NC(=O)C1)N=C(NC2=O)C
InChI:   InChI=1/C14H13N3O3/c1-7-15-13-12(14(20)16-7)10(6-11(19)17-13)8-3-2-4-9(18)5-8/h2-5,10,18H,6H2,1H3,(H2,15,16,17,19,20)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=21.2765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.276 g/mol  logS: -2.58362  SlogP: 0.7555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215212  Sterimol/B1: 3.29651  Sterimol/B2: 3.47635  Sterimol/B3: 4.64029
  Sterimol/B4: 6.4727  Sterimol/L: 12.9682 
 
 Surface and Volume Properties
  Accessible surface: 467.704  Positive charged surface: 283.18  Negative charged surface: 184.524  Volume: 239.625
  Hydrophobic surface: 260.537  Hydrophilic surface: 207.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.