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ACROSORGANICS-ZINC00089786

 MMsINC code: MMs00003916
Type: Ionized
Formula: C8H12N5+
SMILES:   [NH2+]=C(NC(Nc1ccccc1)=N)N
InChI:   InChI=1/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-93.4089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.219 g/mol  logS: -2.13984  SlogP: -1.30333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031215  Sterimol/B1: 2.50624  Sterimol/B2: 2.80368  Sterimol/B3: 3.35836
  Sterimol/B4: 4.13095  Sterimol/L: 13.4372 
 
 Surface and Volume Properties
  Accessible surface: 390.559  Positive charged surface: 269.782  Negative charged surface: 120.777  Volume: 175.5
  Hydrophobic surface: 189.563  Hydrophilic surface: 200.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00003914
ACROSORGANICS-ZINC00089786