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ASINEX-ZINC00380890

 MMsINC code: MMs00127437
Type: Neutral
Formula: C7H12N5+
SMILES:   [NH2+]=C(Nc1nc(cc(n1)C)C)N
InChI:   InChI=1/C7H11N5/c1-4-3-5(2)11-7(10-4)12-6(8)9/h3H,1-2H3,(H4,8,9,10,11,12)/p+1

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Potential Energy
Epot(MMFF94)=-95.8412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.208 g/mol  logS: -1.84193  SlogP: -1.42086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195482  Sterimol/B1: 2.00416  Sterimol/B2: 2.37809  Sterimol/B3: 2.37931
  Sterimol/B4: 7.18452  Sterimol/L: 11.2646 
 
 Surface and Volume Properties
  Accessible surface: 374.766  Positive charged surface: 279.654  Negative charged surface: 95.1118  Volume: 165.625
  Hydrophobic surface: 205.292  Hydrophilic surface: 169.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00127438
ASINEX-ZINC00380890