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CHEMBLOCK-ZINC00089534

 MMsINC code: MMs00496012
Type: Neutral
Formula: C18H19N5O
SMILES:   O=C(Nc1cccc(C)c1C)Cn1nc(nn1)-c1ccccc1C
InChI:   InChI=1/C18H19N5O/c1-12-8-6-10-16(14(12)3)19-17(24)11-23-21-18(20-22-23)15-9-5-4-7-13(15)2/h4-10H,11H2,1-3H3,(H,19,24)

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Potential Energy
Epot(MMFF94)=101.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.384 g/mol  logS: -5.01987  SlogP: 3.17046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764353  Sterimol/B1: 2.85068  Sterimol/B2: 3.73038  Sterimol/B3: 4.45855
  Sterimol/B4: 5.95357  Sterimol/L: 18.0308 
 
 Surface and Volume Properties
  Accessible surface: 594.341  Positive charged surface: 345.64  Negative charged surface: 248.702  Volume: 313.125
  Hydrophobic surface: 511.758  Hydrophilic surface: 82.583
 
 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: no related molecules available.