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PUBCHEM-ZINC01293197

 MMsINC code: MMs02796080
Type: Neutral
Formula: C16H19N3O2
SMILES:   OC(=O)c1cc2ncnc(N3CCCCC3CC)c2cc1
InChI:   InChI=1/C16H19N3O2/c1-2-12-5-3-4-8-19(12)15-13-7-6-11(16(20)21)9-14(13)17-10-18-15/h6-7,9-10,12H,2-5,8H2,1H3,(H,20,21)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -3.62562  SlogP: 3.0969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215356  Sterimol/B1: 2.12547  Sterimol/B2: 2.25288  Sterimol/B3: 6.5185
  Sterimol/B4: 6.95861  Sterimol/L: 13.9978 
 
 Surface and Volume Properties
  Accessible surface: 505.654  Positive charged surface: 354.193  Negative charged surface: 149.312  Volume: 276.5
  Hydrophobic surface: 325.325  Hydrophilic surface: 180.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02796081
PUBCHEM-ZINC01293197