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CHEMBRIDGE-ZINC00240022

 MMsINC code: MMs00597566
Type: Neutral
Formula: C15H19N3O
SMILES:   O1c2c(ccc(N)c2)C(C(CCC)C)C(C#N)=C1N
InChI:   InChI=1/C15H19N3O/c1-3-4-9(2)14-11-6-5-10(17)7-13(11)19-15(18)12(14)8-16/h5-7,9,14H,3-4,17-18H2,1-2H3/t9-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=71.8183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.337 g/mol  logS: -4.94197  SlogP: 2.87488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11666  Sterimol/B1: 2.51307  Sterimol/B2: 2.84339  Sterimol/B3: 3.71363
  Sterimol/B4: 8.88762  Sterimol/L: 11.7931 
 
 Surface and Volume Properties
  Accessible surface: 485.341  Positive charged surface: 322.538  Negative charged surface: 162.802  Volume: 260
  Hydrophobic surface: 271.538  Hydrophilic surface: 213.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.