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PUBCHEM-ZINC00361758

 MMsINC code: MMs02662628
Type: Neutral
Formula: C14H15N3O3
SMILES:   O(CC)C(=O)NC(=O)c1cnn(c1C)-c1ccccc1
InChI:   InChI=1/C14H15N3O3/c1-3-20-14(19)16-13(18)12-9-15-17(10(12)2)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,16,18,19)

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Potential Energy
Epot(MMFF94)=46.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -2.78965  SlogP: 2.06702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171306  Sterimol/B1: 2.61623  Sterimol/B2: 2.80085  Sterimol/B3: 3.22835
  Sterimol/B4: 4.46376  Sterimol/L: 18.4735 
 
 Surface and Volume Properties
  Accessible surface: 519.432  Positive charged surface: 323.467  Negative charged surface: 195.965  Volume: 258.375
  Hydrophobic surface: 386.282  Hydrophilic surface: 133.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.