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PUBCHEM-ZINC00580358

 MMsINC code: MMs02709471
Type: Neutral
Formula: C14H15N3O2
SMILES:   O(C)c1ccccc1C(=O)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C14H15N3O2/c1-9-8-10(2)16-14(15-9)17-13(18)11-6-4-5-7-12(11)19-3/h4-8H,1-3H3,(H,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -3.53663  SlogP: 2.35434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100047  Sterimol/B1: 2.17391  Sterimol/B2: 2.5125  Sterimol/B3: 2.52157
  Sterimol/B4: 7.8285  Sterimol/L: 14.5616 
 
 Surface and Volume Properties
  Accessible surface: 504.868  Positive charged surface: 343.939  Negative charged surface: 160.929  Volume: 250.625
  Hydrophobic surface: 437.201  Hydrophilic surface: 67.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.