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ENAMINE-ZINC03394777

 MMsINC code: MMs01416101
Type: Neutral
Formula: C17H19N5O
SMILES:   O=C(N1CCN(CC1)CC)\C(\C#N)=C\1/N=C(N)c2c/1cccc2
InChI:   InChI=1/C17H19N5O/c1-2-21-7-9-22(10-8-21)17(23)14(11-18)15-12-5-3-4-6-13(12)16(19)20-15/h3-6H,2,7-10H2,1H3,(H2,19,20)/b15-14+

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Potential Energy
Epot(MMFF94)=77.2513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.373 g/mol  logS: -3.25302  SlogP: 0.804284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176591  Sterimol/B1: 1.97674  Sterimol/B2: 5.34735  Sterimol/B3: 5.39463
  Sterimol/B4: 6.94942  Sterimol/L: 14.1082 
 
 Surface and Volume Properties
  Accessible surface: 550.161  Positive charged surface: 367.801  Negative charged surface: 182.359  Volume: 302
  Hydrophobic surface: 345.979  Hydrophilic surface: 204.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01416102
ENAMINE-ZINC03394777