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APOLLO-ZINC00088731

 MMsINC code: MMs00042563
Type: Ionized
Formula: C8H10ClFN5+
SMILES:   Clc1cc(NC(NC(=[NH2+])N)=N)ccc1F
InChI:   InChI=1/C8H9ClFN5/c9-5-3-4(1-2-6(5)10)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)=-90.8778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.654 g/mol  logS: -3.16911  SlogP: -0.51083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310384  Sterimol/B1: 2.34592  Sterimol/B2: 2.48432  Sterimol/B3: 3.37862
  Sterimol/B4: 6.16714  Sterimol/L: 13.7276 
 
 Surface and Volume Properties
  Accessible surface: 425.998  Positive charged surface: 243.963  Negative charged surface: 182.035  Volume: 194.25
  Hydrophobic surface: 222.285  Hydrophilic surface: 203.713
 
 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:


MMs00042561
APOLLO-ZINC00088731