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CHEMBLOCK-ZINC00051179

 MMsINC code: MMs00489112
Type: Neutral
Formula: C14H17N3O2
SMILES:   O(C(=O)c1c(nn(Cc2ccccc2)c1N)C)CC
InChI:   InChI=1/C14H17N3O2/c1-3-19-14(18)12-10(2)16-17(13(12)15)9-11-7-5-4-6-8-11/h4-8H,3,9,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=68.7836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -2.5373  SlogP: 2.26512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164669  Sterimol/B1: 2.66186  Sterimol/B2: 2.81642  Sterimol/B3: 5.12682
  Sterimol/B4: 7.43126  Sterimol/L: 13.6942 
 
 Surface and Volume Properties
  Accessible surface: 522.965  Positive charged surface: 326.36  Negative charged surface: 196.605  Volume: 256.5
  Hydrophobic surface: 405.826  Hydrophilic surface: 117.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.