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PUBCHEM-ZINC01293150

 MMsINC code: MMs02796038
Type: Neutral
Formula: C16H19N3O2
SMILES:   OC(=O)c1cc2ncnc(NC3CCCCC3C)c2cc1
InChI:   InChI=1/C16H19N3O2/c1-10-4-2-3-5-13(10)19-15-12-7-6-11(16(20)21)8-14(12)17-9-18-15/h6-10,13H,2-5H2,1H3,(H,20,21)(H,17,18,19)/t10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -3.88445  SlogP: 3.3186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135786  Sterimol/B1: 2.10622  Sterimol/B2: 3.45348  Sterimol/B3: 6.33769
  Sterimol/B4: 6.77839  Sterimol/L: 14.3972 
 
 Surface and Volume Properties
  Accessible surface: 511.978  Positive charged surface: 350.066  Negative charged surface: 156.483  Volume: 275.5
  Hydrophobic surface: 331.846  Hydrophilic surface: 180.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02796039
PUBCHEM-ZINC01293150