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CHEMBLOCK-ZINC00206647

 MMsINC code: MMs00502394
Type: Neutral
Formula: C16H13N3O3
SMILES:   Oc1cc(ccc1)C(=O)N\N=C/1\c2c(NC\1=O)c(ccc2)C
InChI:   InChI=1/C16H13N3O3/c1-9-4-2-7-12-13(9)17-16(22)14(12)18-19-15(21)10-5-3-6-11(20)8-10/h2-8,20H,1H3,(H,19,21)(H,17,18,22)

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Potential Energy
Epot(MMFF94)=96.3828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.298 g/mol  logS: -3.9864  SlogP: 1.78682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00322586  Sterimol/B1: 2.24139  Sterimol/B2: 2.51861  Sterimol/B3: 2.80363
  Sterimol/B4: 6.06304  Sterimol/L: 17.0497 
 
 Surface and Volume Properties
  Accessible surface: 526.659  Positive charged surface: 293.85  Negative charged surface: 232.809  Volume: 269.75
  Hydrophobic surface: 350.591  Hydrophilic surface: 176.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.