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PUBCHEM-ZINC05944393

 MMsINC code: MMs03455340
Type: Neutral
Formula: C13H15N3O3
SMILES:   Oc1cc(ccc1)\C=N\NC(=O)C(=O)N1CCCC1
InChI:   InChI=1/C13H15N3O3/c17-11-5-3-4-10(8-11)9-14-15-12(18)13(19)16-6-1-2-7-16/h3-5,8-9,17H,1-2,6-7H2,(H,15,18)/b14-9+

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Potential Energy
Epot(MMFF94)=80.5319 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: 0.0115452  Sterimol/B1: 2.53514  Sterimol/B2: 2.56402  Sterimol/B3: 3.15824
  Sterimol/B4: 5.88962  Sterimol/L: 17.2976 
 
 Surface and Volume Properties
  Accessible surface: 504.078  Positive charged surface: 342.795  Negative charged surface: 161.284  Volume: 247.75
  Hydrophobic surface: 345.394  Hydrophilic surface: 158.684
 
 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.