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IBS-ZINC00539540

 MMsINC code: MMs01750452
Type: Neutral
Formula: C16H18N4O2
SMILES:   O(CC(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CC)C
InChI:   InChI=1/C16H18N4O2/c1-4-20-16-12(15(19-20)18-14(21)9-22-3)8-11-6-5-10(2)7-13(11)17-16/h5-8H,4,9H2,1-3H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=78.0152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.346 g/mol  logS: -4.84433  SlogP: 2.76412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189407  Sterimol/B1: 2.06091  Sterimol/B2: 2.5451  Sterimol/B3: 3.42677
  Sterimol/B4: 9.0646  Sterimol/L: 18.0257 
 
 Surface and Volume Properties
  Accessible surface: 576.853  Positive charged surface: 406.224  Negative charged surface: 159.247  Volume: 288.125
  Hydrophobic surface: 461.062  Hydrophilic surface: 115.791
 
 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.