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ASINEX-ZINC00413958

 MMsINC code: MMs00130333
Type: Neutral
Formula: C17H18N6O
SMILES:   O=C(Nc1cccc(C)c1C)Cn1nc(nn1)-c1ccc(N)cc1
InChI:   InChI=1/C17H18N6O/c1-11-4-3-5-15(12(11)2)19-16(24)10-23-21-17(20-22-23)13-6-8-14(18)9-7-13/h3-9H,10,18H2,1-2H3,(H,19,24)

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Potential Energy
Epot(MMFF94)=97.0014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.372 g/mol  logS: -4.26683  SlogP: 2.44424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071192  Sterimol/B1: 3.15089  Sterimol/B2: 3.15542  Sterimol/B3: 4.85137
  Sterimol/B4: 5.44197  Sterimol/L: 18.9529 
 
 Surface and Volume Properties
  Accessible surface: 587.547  Positive charged surface: 350.574  Negative charged surface: 236.973  Volume: 307.25
  Hydrophobic surface: 434.018  Hydrophilic surface: 153.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.