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MAYBRIDGE-ZINC00090042

 MMsINC code: MMs02130109
Type: Ionized
Formula: C9H10ClN6+
SMILES:   Clc1cc(C#N)c(NC(NC(=[NH2+])N)=N)cc1
InChI:   InChI=1/C9H9ClN6/c10-6-1-2-7(5(3-6)4-11)15-9(14)16-8(12)13/h1-3H,(H6,12,13,14,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-69.3323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.674 g/mol  logS: -3.22506  SlogP: -0.778246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368123  Sterimol/B1: 2.24142  Sterimol/B2: 2.50824  Sterimol/B3: 3.12934
  Sterimol/B4: 6.99346  Sterimol/L: 14.6788 
 
 Surface and Volume Properties
  Accessible surface: 444.694  Positive charged surface: 247.522  Negative charged surface: 197.173  Volume: 210
  Hydrophobic surface: 178.002  Hydrophilic surface: 266.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02130107
MAYBRIDGE-ZINC00090042