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CHEMBLOCK-ZINC01424500

 MMsINC code: MMs00520236
Type: Neutral
Formula: C18H18N4O3
SMILES:   O(CC(OCC)=O)c1ccc(cc1)-c1nn(nn1)Cc1ccccc1
InChI:   InChI=1/C18H18N4O3/c1-2-24-17(23)13-25-16-10-8-15(9-11-16)18-19-21-22(20-18)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=88.2415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.367 g/mol  logS: -4.46879  SlogP: 2.5967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0306108  Sterimol/B1: 3.33714  Sterimol/B2: 3.62407  Sterimol/B3: 3.76694
  Sterimol/B4: 6.63368  Sterimol/L: 20.8207 
 
 Surface and Volume Properties
  Accessible surface: 643.459  Positive charged surface: 386.493  Negative charged surface: 256.966  Volume: 322.125
  Hydrophobic surface: 498.688  Hydrophilic surface: 144.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.