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ANALYTICONDISCOVERY-ZINC05413642

 MMsINC code: MMs00036761
Type: Neutral
Formula: C13H17N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C)C2)=CC=C1N
InChI:   InChI=1/C13H17N3O2/c1-8(17)15-5-9-4-10(7-15)12-3-2-11(14)13(18)16(12)6-9/h2-3,9-10H,4-7,14H2,1H3/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=69.1875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -1.04626  SlogP: 0.0533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.37428  Sterimol/B1: 2.2531  Sterimol/B2: 3.4979  Sterimol/B3: 4.82635
  Sterimol/B4: 7.08057  Sterimol/L: 11.1352 
 
 Surface and Volume Properties
  Accessible surface: 420.956  Positive charged surface: 304.112  Negative charged surface: 116.844  Volume: 232.5
  Hydrophobic surface: 302.211  Hydrophilic surface: 118.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.