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APOLLO-ZINC00089404

 MMsINC code: MMs00042575
Type: Ionized
Formula: C8H10Cl2N5+
SMILES:   Clc1ccc(Cl)cc1NC(NC(=[NH2+])N)=N
InChI:   InChI=1/C8H9Cl2N5/c9-4-1-2-5(10)6(3-4)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)=-85.3508 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: 0.0481106  Sterimol/B1: 3.10447  Sterimol/B2: 3.41672  Sterimol/B3: 3.74204
  Sterimol/B4: 4.41977  Sterimol/L: 13.7199 
 
 Surface and Volume Properties
  Accessible surface: 435.738  Positive charged surface: 227.539  Negative charged surface: 208.199  Volume: 204.25
  Hydrophobic surface: 240.727  Hydrophilic surface: 195.011
 
 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:


MMs00042573
APOLLO-ZINC00089404