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ALFAAESAR-ZINC00089372

 MMsINC code: MMs00019543
Type: Ionized
Formula: C8H11ClN5+
SMILES:   Clc1ccc(NC(NC(=[NH2+])N)=N)cc1
InChI:   InChI=1/C8H10ClN5/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-92.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.664 g/mol  logS: -2.87413  SlogP: -0.64993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309181  Sterimol/B1: 2.31522  Sterimol/B2: 2.47633  Sterimol/B3: 3.00685
  Sterimol/B4: 5.00996  Sterimol/L: 14.5992 
 
 Surface and Volume Properties
  Accessible surface: 414.371  Positive charged surface: 245.553  Negative charged surface: 168.817  Volume: 188.5
  Hydrophobic surface: 212.339  Hydrophilic surface: 202.032
 
 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:


MMs00019541
ALFAAESAR-ZINC00089372