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PUBCHEM-ZINC05825557

 MMsINC code: MMs03402648
Type: Neutral
Formula: C13H21N4O2+
SMILES:   O=C1N(CCC[n+]2cc[nH]c2)C(=O)NC1CC(C)C
InChI:   InChI=1/C13H20N4O2/c1-10(2)8-11-12(18)17(13(19)15-11)6-3-5-16-7-4-14-9-16/h4,7,9-11H,3,5-6,8H2,1-2H3,(H,15,19)/p+1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=13.9189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.337 g/mol  logS: -2.06386  SlogP: 0.9252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635759  Sterimol/B1: 2.02609  Sterimol/B2: 2.86921  Sterimol/B3: 4.09022
  Sterimol/B4: 5.50676  Sterimol/L: 16.7014 
 
 Surface and Volume Properties
  Accessible surface: 526.642  Positive charged surface: 414.016  Negative charged surface: 112.626  Volume: 265.625
  Hydrophobic surface: 279.425  Hydrophilic surface: 247.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.