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ASINEX-ZINC04951927

 MMsINC code: MMs00411685
Type: Ionized
Formula: C10H20N3O3+
SMILES:   O=C1N(CC(O)C[NH+](C)C)C(=O)NC1(C)C
InChI:   InChI=1/C10H19N3O3/c1-10(2)8(15)13(9(16)11-10)6-7(14)5-12(3)4/h7,14H,5-6H2,1-4H3,(H,11,16)/p+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=6.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.288 g/mol  logS: -0.35987  SlogP: -2.1778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919704  Sterimol/B1: 2.17044  Sterimol/B2: 3.48061  Sterimol/B3: 4.36256
  Sterimol/B4: 5.11841  Sterimol/L: 14.108 
 
 Surface and Volume Properties
  Accessible surface: 460.199  Positive charged surface: 361.87  Negative charged surface: 98.3284  Volume: 227.625
  Hydrophobic surface: 265.024  Hydrophilic surface: 195.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00411684
ASINEX-ZINC04951927