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PUBCHEM-ZINC06133241

 MMsINC code: MMs03553532
Type: Neutral
Formula: C15H18N4O4
SMILES:   OC=1N(CCc2ccccc2)C(=O)NC(=O)C=1\C=N\NCCO
InChI:   InChI=1/C15H18N4O4/c20-9-7-16-17-10-12-13(21)18-15(23)19(14(12)22)8-6-11-4-2-1-3-5-11/h1-5,10,16,20,22H,6-9H2,(H,18,21,23)/b17-10+

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Potential Energy
Epot(MMFF94)=45.0207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.333 g/mol  logS: -1.73138  SlogP: 0.11817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160767  Sterimol/B1: 2.7793  Sterimol/B2: 2.78988  Sterimol/B3: 3.39926
  Sterimol/B4: 6.5813  Sterimol/L: 19.0299 
 
 Surface and Volume Properties
  Accessible surface: 571.81  Positive charged surface: 391.317  Negative charged surface: 180.494  Volume: 292.625
  Hydrophobic surface: 354.949  Hydrophilic surface: 216.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.