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APOLLO-ZINC00016382

 MMsINC code: MMs00042081
Type: Ionized
Formula: C8H10Cl2N5+
SMILES:   Clc1cccc(Cl)c1NC(NC(=[NH2+])N)=N
InChI:   InChI=1/C8H9Cl2N5/c9-4-2-1-3-5(10)6(4)14-8(13)15-7(11)12/h1-3H,(H6,11,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-81.7469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.109 g/mol  logS: -3.60842  SlogP: 0.00347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445105  Sterimol/B1: 2.85936  Sterimol/B2: 3.41135  Sterimol/B3: 3.78412
  Sterimol/B4: 5.22963  Sterimol/L: 13.5201 
 
 Surface and Volume Properties
  Accessible surface: 429.062  Positive charged surface: 224.948  Negative charged surface: 204.114  Volume: 204.75
  Hydrophobic surface: 241.315  Hydrophilic surface: 187.747
 
 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:


MMs00042079
APOLLO-ZINC00016382