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CHEMBRIDGE-ZINC02901000

 MMsINC code: MMs00738999
Type: Neutral
Formula: C13H15N3O3
SMILES:   Oc1ccccc1\C=N\NC(=O)C(=O)N1CCCC1
InChI:   InChI=1/C13H15N3O3/c17-11-6-2-1-5-10(11)9-14-15-12(18)13(19)16-7-3-4-8-16/h1-2,5-6,9,17H,3-4,7-8H2,(H,15,18)/b14-9+

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Potential Energy
Epot(MMFF94)=91.4079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.281 g/mol  logS: -2.02726  SlogP: 0.4647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012075  Sterimol/B1: 2.7504  Sterimol/B2: 2.93156  Sterimol/B3: 3.59576
  Sterimol/B4: 4.67075  Sterimol/L: 16.8039 
 
 Surface and Volume Properties
  Accessible surface: 504.078  Positive charged surface: 347.143  Negative charged surface: 156.934  Volume: 245.375
  Hydrophobic surface: 363.949  Hydrophilic surface: 140.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.