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IBS-ZINC05341054

 MMsINC code: MMs01939943
Type: Neutral
Formula: C18H18N4O2
SMILES:   Oc1c(ccc(C)c1C)-c1n[nH]c(c1)C(=O)NCc1ccncc1
InChI:   InChI=1/C18H18N4O2/c1-11-3-4-14(17(23)12(11)2)15-9-16(22-21-15)18(24)20-10-13-5-7-19-8-6-13/h3-9,23H,10H2,1-2H3,(H,20,24)(H,21,22)

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Potential Energy
Epot(MMFF94)=66.9686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -3.29735  SlogP: 2.99054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264713  Sterimol/B1: 3.60159  Sterimol/B2: 3.64081  Sterimol/B3: 3.71183
  Sterimol/B4: 4.90679  Sterimol/L: 18.6139 
 
 Surface and Volume Properties
  Accessible surface: 596.888  Positive charged surface: 387.674  Negative charged surface: 209.214  Volume: 310.375
  Hydrophobic surface: 438.818  Hydrophilic surface: 158.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.