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MDPI-ZINC03845664

 MMsINC code: MMs02179006
Type: Neutral
Formula: C13H15N3O2
SMILES:   O(C(=O)C)c1nc(nn1-c1ccccc1)CCC
InChI:   InChI=1/C13H15N3O2/c1-3-7-12-14-13(18-10(2)17)16(15-12)11-8-5-4-6-9-11/h4-6,8-9H,3,7H2,1-2H3

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Potential Energy
Epot(MMFF94)=67.7335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -3.36579  SlogP: 2.14507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617441  Sterimol/B1: 2.53662  Sterimol/B2: 3.29122  Sterimol/B3: 4.40658
  Sterimol/B4: 7.43282  Sterimol/L: 13.9836 
 
 Surface and Volume Properties
  Accessible surface: 501.523  Positive charged surface: 318.735  Negative charged surface: 182.788  Volume: 239.25
  Hydrophobic surface: 406.459  Hydrophilic surface: 95.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.