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CHEMBRIDGE-ZINC00470512

 MMsINC code: MMs00626661
Type: Ionized
Formula: C9H13ClN5+
SMILES:   Clc1cccc(NC(NC(=[NH2+])N)=N)c1C
InChI:   InChI=1/C9H12ClN5/c1-5-6(10)3-2-4-7(5)14-9(13)15-8(11)12/h2-4H,1H3,(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)=-85.0349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.691 g/mol  logS: -3.0346  SlogP: -0.34151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790022  Sterimol/B1: 2.2146  Sterimol/B2: 2.61536  Sterimol/B3: 3.90931
  Sterimol/B4: 6.02964  Sterimol/L: 13.4854 
 
 Surface and Volume Properties
  Accessible surface: 434.024  Positive charged surface: 266.55  Negative charged surface: 167.473  Volume: 208
  Hydrophobic surface: 240.321  Hydrophilic surface: 193.703
 
 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:


MMs00626659
CHEMBRIDGE-ZINC00470512