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PUBCHEM-ZINC05297275

 MMsINC code: MMs03235023
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C(N\N=C\C(=C/c1ccccc1)\CCCCC)N
InChI:   InChI=1/C15H21N3O/c1-2-3-5-10-14(12-17-18-15(16)19)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3,(H3,16,18,19)/b14-11+,17-12+

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Potential Energy
Epot(MMFF94)=60.9134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -4.30111  SlogP: 3.3044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612874  Sterimol/B1: 2.29196  Sterimol/B2: 2.82719  Sterimol/B3: 3.04294
  Sterimol/B4: 9.6  Sterimol/L: 14.8325 
 
 Surface and Volume Properties
  Accessible surface: 527.792  Positive charged surface: 342.675  Negative charged surface: 185.117  Volume: 272
  Hydrophobic surface: 351.135  Hydrophilic surface: 176.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.