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ASINEX-ZINC00359246

 MMsINC code: MMs00123973
Type: Neutral
Formula: C16H13N3O3
SMILES:   O=C/1Nc2c(cccc2)\C\1=N/NC(=O)C(O)c1ccccc1
InChI:   InChI=1/C16H13N3O3/c20-14(10-6-2-1-3-7-10)16(22)19-18-13-11-8-4-5-9-12(11)17-15(13)21/h1-9,14,20H,(H,19,22)(H,17,18,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=129.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.298 g/mol  logS: -3.98534  SlogP: 1.2881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911197  Sterimol/B1: 2.47854  Sterimol/B2: 2.72417  Sterimol/B3: 4.73019
  Sterimol/B4: 7.35486  Sterimol/L: 12.9584 
 
 Surface and Volume Properties
  Accessible surface: 505.306  Positive charged surface: 256.651  Negative charged surface: 248.656  Volume: 267.875
  Hydrophobic surface: 313.397  Hydrophilic surface: 191.909
 
 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.