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PHARMEK-ZINC01826081

 MMsINC code: MMs02622621
Type: Neutral
Formula: C14H19N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C(N)C)C2)=CC=C1
InChI:   InChI=1/C14H19N3O2/c1-9(15)14(19)16-6-10-5-11(8-16)12-3-2-4-13(18)17(12)7-10/h2-4,9-11H,5-8,15H2,1H3/t9-,10+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=78.3806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -1.30056  SlogP: 0.0942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.436155  Sterimol/B1: 3.78428  Sterimol/B2: 4.56057  Sterimol/B3: 4.84797
  Sterimol/B4: 5.06412  Sterimol/L: 10.4263 
 
 Surface and Volume Properties
  Accessible surface: 426.429  Positive charged surface: 311.979  Negative charged surface: 114.45  Volume: 249
  Hydrophobic surface: 300.799  Hydrophilic surface: 125.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02622622
PHARMEK-ZINC01826081