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PUBCHEM-ZINC03872979

 MMsINC code: MMs03081628
Type: Neutral
Formula: C13H19N3O3
SMILES:   O=C(NCCCC(=O)NO)c1ccc(N(C)C)cc1
InChI:   InChI=1/C13H19N3O3/c1-16(2)11-7-5-10(6-8-11)13(18)14-9-3-4-12(17)15-19/h5-8,19H,3-4,9H2,1-2H3,(H,14,18)(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.313 g/mol  logS: -1.62406  SlogP: 0.768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00926961  Sterimol/B1: 2.51313  Sterimol/B2: 2.5137  Sterimol/B3: 3.94299
  Sterimol/B4: 4.37869  Sterimol/L: 19.0028 
 
 Surface and Volume Properties
  Accessible surface: 537.518  Positive charged surface: 385.634  Negative charged surface: 151.884  Volume: 260.625
  Hydrophobic surface: 363.31  Hydrophilic surface: 174.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.