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CHEMDIV-ZINC02485347

 MMsINC code: MMs00880452
Type: Neutral
Formula: C17H19N5O
SMILES:   O(C)c1ccc(cc1)C1n2ncnc2NC(C(C)(C)C)=C1C#N
InChI:   InChI=1/C17H19N5O/c1-17(2,3)15-13(9-18)14(22-16(21-15)19-10-20-22)11-5-7-12(23-4)8-6-11/h5-8,10,14H,1-4H3,(H,19,20,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=107.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.373 g/mol  logS: -3.81371  SlogP: 3.22088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208074  Sterimol/B1: 2.26648  Sterimol/B2: 3.53469  Sterimol/B3: 4.89915
  Sterimol/B4: 9.02364  Sterimol/L: 13.8339 
 
 Surface and Volume Properties
  Accessible surface: 532.57  Positive charged surface: 353.077  Negative charged surface: 179.493  Volume: 302.125
  Hydrophobic surface: 335.991  Hydrophilic surface: 196.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.