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NANOSIN-ZINC04257029

 MMsINC code: MMs02205133
Type: Neutral
Formula: C11H21N3O2
SMILES:   O=C1NC(CC1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C11H21N3O2/c1-3-14(4-2)8-7-12-11(16)9-5-6-10(15)13-9/h9H,3-8H2,1-2H3,(H,12,16)(H,13,15)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=38.0317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.308 g/mol  logS: -0.72052  SlogP: -0.277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624811  Sterimol/B1: 2.21011  Sterimol/B2: 2.95784  Sterimol/B3: 3.78895
  Sterimol/B4: 6.56408  Sterimol/L: 14.5935 
 
 Surface and Volume Properties
  Accessible surface: 487.61  Positive charged surface: 360.668  Negative charged surface: 126.942  Volume: 234.125
  Hydrophobic surface: 321.116  Hydrophilic surface: 166.494
 
 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


MMs02205134
NANOSIN-ZINC04257029