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NCID-ZINC04683321

 MMsINC code: MMs02392953
Type: Neutral
Formula: C5H8N7+
SMILES:   [nH+]1c2nc(nc(NN)c2[nH]c1)N
InChI:   InChI=1/C5H7N7/c6-5-10-3-2(8-1-9-3)4(11-5)12-7/h1H,7H2,(H4,6,8,9,10,11,12)/p+1

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Potential Energy
Epot(MMFF94)=-6.72643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.168 g/mol  logS: -1.78224  SlogP: -1.3602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142311  Sterimol/B1: 2.11888  Sterimol/B2: 2.11924  Sterimol/B3: 2.33239
  Sterimol/B4: 6.70026  Sterimol/L: 10.0366 
 
 Surface and Volume Properties
  Accessible surface: 338.586  Positive charged surface: 291.183  Negative charged surface: 47.4029  Volume: 146.125
  Hydrophobic surface: 22.6017  Hydrophilic surface: 315.9843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02392954
NCID-ZINC04683321