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PUBCHEM-ZINC05364072

 MMsINC code: MMs03249316
Type: Neutral
Formula: C15H17N3O2
SMILES:   o1c(ccc1C)C(C\C=N\NC(=O)c1cccnc1)C
InChI:   InChI=1/C15H17N3O2/c1-11(14-6-5-12(2)20-14)7-9-17-18-15(19)13-4-3-8-16-10-13/h3-6,8-11H,7H2,1-2H3,(H,18,19)/b17-9+/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -2.49013  SlogP: 2.89242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283136  Sterimol/B1: 2.26949  Sterimol/B2: 3.13283  Sterimol/B3: 4.0348
  Sterimol/B4: 5.74385  Sterimol/L: 18.7477 
 
 Surface and Volume Properties
  Accessible surface: 558.368  Positive charged surface: 363.328  Negative charged surface: 195.04  Volume: 270.75
  Hydrophobic surface: 448.193  Hydrophilic surface: 110.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.