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NANOSIN-ZINC04738119

 MMsINC code: MMs02210416
Type: Ionized
Formula: C10H22N3O2+
SMILES:   O\N=C(/C=N/O)\CCCCCC[NH+](C)C
InChI:   InChI=1/C10H21N3O2/c1-13(2)8-6-4-3-5-7-10(12-15)9-11-14/h9,14-15H,3-8H2,1-2H3/p+1/b11-9+,12-10+

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Potential Energy
Epot(MMFF94)=33.0708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.305 g/mol  logS: -0.46083  SlogP: 0.3716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055086  Sterimol/B1: 2.24698  Sterimol/B2: 3.88921  Sterimol/B3: 3.91144
  Sterimol/B4: 5.81529  Sterimol/L: 15.0441 
 
 Surface and Volume Properties
  Accessible surface: 505.582  Positive charged surface: 409.105  Negative charged surface: 96.4771  Volume: 234.25
  Hydrophobic surface: 280.369  Hydrophilic surface: 225.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02210415
NANOSIN-ZINC04738119