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MAYBRIDGE-ZINC00160078

 MMsINC code: MMs02143945
Type: Neutral
Formula: C17H20N6O
SMILES:   O=C(Nc1n(ncc1C#N)-c1ccccc1)CN1CCN(CC1)C
InChI:   InChI=1/C17H20N6O/c1-21-7-9-22(10-8-21)13-16(24)20-17-14(11-18)12-19-23(17)15-5-3-2-4-6-15/h2-6,12H,7-10,13H2,1H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=146.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.388 g/mol  logS: -2.34769  SlogP: 0.929884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100796  Sterimol/B1: 2.82628  Sterimol/B2: 4.65323  Sterimol/B3: 5.18649
  Sterimol/B4: 7.04466  Sterimol/L: 14.843 
 
 Surface and Volume Properties
  Accessible surface: 584.417  Positive charged surface: 419.94  Negative charged surface: 164.477  Volume: 316.625
  Hydrophobic surface: 467.572  Hydrophilic surface: 116.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02143946
MAYBRIDGE-ZINC00160078