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PUBCHEM-ZINC04266811

 MMsINC code: MMs03109990
Type: Neutral
Formula: C17H18N4O
SMILES:   o1nc(C)c(-c2ncnc(NCc3cc(ccc3)C)c2)c1C
InChI:   InChI=1/C17H18N4O/c1-11-5-4-6-14(7-11)9-18-16-8-15(19-10-20-16)17-12(2)21-22-13(17)3/h4-8,10H,9H2,1-3H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=47.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.358 g/mol  logS: -4.30559  SlogP: 3.93536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825749  Sterimol/B1: 3.36088  Sterimol/B2: 4.11224  Sterimol/B3: 4.73695
  Sterimol/B4: 5.39582  Sterimol/L: 16.1133 
 
 Surface and Volume Properties
  Accessible surface: 561.253  Positive charged surface: 344.974  Negative charged surface: 216.279  Volume: 293.75
  Hydrophobic surface: 445.759  Hydrophilic surface: 115.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.