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CHEMDIV-ZINC00213869

 MMsINC code: MMs00841282
Type: Neutral
Formula: C10H15N6+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2[nH]cnc12)C
InChI:   InChI=1/C10H14N6/c1-15-2-4-16(5-3-15)10-8-9(12-6-11-8)13-7-14-10/h6-7H,2-5H2,1H3,(H,11,12,13,14)/p+1

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Potential Energy
Epot(MMFF94)=64.0545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.272 g/mol  logS: -1.73295  SlogP: -1.3124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468439  Sterimol/B1: 2.66795  Sterimol/B2: 3.44878  Sterimol/B3: 4.00166
  Sterimol/B4: 5.27335  Sterimol/L: 13.1893 
 
 Surface and Volume Properties
  Accessible surface: 429.477  Positive charged surface: 396.862  Negative charged surface: 32.6156  Volume: 213.75
  Hydrophobic surface: 264.273  Hydrophilic surface: 165.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00841283
CHEMDIV-ZINC00213869


MMs00841284
CHEMDIV-ZINC00213869