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PUBCHEM-ZINC05502304

 MMsINC code: MMs03289423
Type: Neutral
Formula: C16H18N4O
SMILES:   O=C1N(C(CC)C)C(=Nc2ncn(c12)-c1ccccc1)C
InChI:   InChI=1/C16H18N4O/c1-4-11(2)20-12(3)18-15-14(16(20)21)19(10-17-15)13-8-6-5-7-9-13/h5-11H,4H2,1-3H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=52.9799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.347 g/mol  logS: -3.73528  SlogP: 3.1765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138064  Sterimol/B1: 2.21547  Sterimol/B2: 2.83113  Sterimol/B3: 5.99969
  Sterimol/B4: 6.5454  Sterimol/L: 12.9454 
 
 Surface and Volume Properties
  Accessible surface: 502.349  Positive charged surface: 315.982  Negative charged surface: 186.367  Volume: 277.375
  Hydrophobic surface: 399.448  Hydrophilic surface: 102.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.