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NCID-ZINC04353643

 MMsINC code: MMs02383884
Type: Neutral
Formula: C7H11N6+
SMILES:   [nH+]1c2nc(nc(N(C)C)c2[nH]c1)N
InChI:   InChI=1/C7H10N6/c1-13(2)6-4-5(10-3-9-4)11-7(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)/p+1

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Potential Energy
Epot(MMFF94)=-11.9489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.207 g/mol  logS: -2.00884  SlogP: -0.5798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276354  Sterimol/B1: 2.3785  Sterimol/B2: 2.37889  Sterimol/B3: 4.25873
  Sterimol/B4: 5.85709  Sterimol/L: 10.3593 
 
 Surface and Volume Properties
  Accessible surface: 374.083  Positive charged surface: 340.055  Negative charged surface: 34.0273  Volume: 169.375
  Hydrophobic surface: 163.669  Hydrophilic surface: 210.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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: no related molecules available.