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CHEMSTAR-ZINC04112789

 MMsINC code: MMs01105457
Type: Neutral
Formula: C9H14N7+3
SMILES:   [nH+]1c2c(n(NC(=[NH2+])NC(=[NH2+])N)c1)cccc2
InChI:   InChI=1/C9H11N7/c10-8(11)14-9(12)15-16-5-13-6-3-1-2-4-7(6)16/h1-5H,(H6,10,11,12,14,15)/p+3

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Potential Energy
Epot(MMFF94)=-28.4353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.26 g/mol  logS: -2.48717  SlogP: -4.2226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856911  Sterimol/B1: 3.18416  Sterimol/B2: 3.20317  Sterimol/B3: 3.3036
  Sterimol/B4: 5.94224  Sterimol/L: 13.5502 
 
 Surface and Volume Properties
  Accessible surface: 437.858  Positive charged surface: 342.272  Negative charged surface: 95.5857  Volume: 209
  Hydrophobic surface: 172.545  Hydrophilic surface: 265.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 7
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01105459
CHEMSTAR-ZINC04112789


MMs01105458
CHEMSTAR-ZINC04112789