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CHEMBRIDGE-ZINC02493038

 MMsINC code: MMs00710860
Type: Neutral
Formula: C15H15N3O3
SMILES:   OC1(c2c(NC1=O)cccc2)CC(=O)c1c(n[nH]c1C)C
InChI:   InChI=1/C15H15N3O3/c1-8-13(9(2)18-17-8)12(19)7-15(21)10-5-3-4-6-11(10)16-14(15)20/h3-6,21H,7H2,1-2H3,(H,16,20)(H,17,18)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=73.6622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.303 g/mol  logS: -2.55082  SlogP: 1.75074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122388  Sterimol/B1: 2.16123  Sterimol/B2: 3.49091  Sterimol/B3: 3.54014
  Sterimol/B4: 7.15616  Sterimol/L: 14.0255 
 
 Surface and Volume Properties
  Accessible surface: 489.865  Positive charged surface: 285.74  Negative charged surface: 204.125  Volume: 262.25
  Hydrophobic surface: 323.258  Hydrophilic surface: 166.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.