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CHEMDIV-ZINC03061753

 MMsINC code: MMs00909226
Type: Neutral
Formula: C15H19N3O2
SMILES:   O=C1Nc2c(C=C1C(=O)NCCC(C)C)c(ncc2)C
InChI:   InChI=1/C15H19N3O2/c1-9(2)4-6-17-14(19)12-8-11-10(3)16-7-5-13(11)18-15(12)20/h5,7-9H,4,6H2,1-3H3,(H,17,19)(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -3.01202  SlogP: 1.88782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210065  Sterimol/B1: 1.969  Sterimol/B2: 2.66147  Sterimol/B3: 3.45732
  Sterimol/B4: 6.79508  Sterimol/L: 17.0553 
 
 Surface and Volume Properties
  Accessible surface: 521.829  Positive charged surface: 366.266  Negative charged surface: 155.563  Volume: 268.875
  Hydrophobic surface: 368.961  Hydrophilic surface: 152.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.