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NCID-ZINC05278158

 MMsINC code: MMs02450859
Type: Neutral
Formula: C13H15N3O2
SMILES:   Oc1ccccc1C1[N+]([O-])=C2C(=NN1)CCCC2
InChI:   InChI=1/C13H15N3O2/c17-12-8-4-1-5-9(12)13-15-14-10-6-2-3-7-11(10)16(13)18/h1,4-5,8,13,15,17H,2-3,6-7H2/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=93.8413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -2.2251  SlogP: 1.9708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209873  Sterimol/B1: 2.56336  Sterimol/B2: 3.36923  Sterimol/B3: 4.81592
  Sterimol/B4: 6.19712  Sterimol/L: 11.669 
 
 Surface and Volume Properties
  Accessible surface: 444.277  Positive charged surface: 281.25  Negative charged surface: 163.027  Volume: 229.375
  Hydrophobic surface: 335.745  Hydrophilic surface: 108.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.