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FDA-ZINC00001136

 MMsINC code: MMs01724853
Type: Neutral
Formula: C11H17Cl2N5+2
SMILES:   Clc1cc(NC(=[NH2+])NC(=[NH2+])NC(C)C)ccc1Cl
InChI:   InChI=1/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-74.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.198 g/mol  logS: -4.13246  SlogP: -0.7769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733493  Sterimol/B1: 2.31995  Sterimol/B2: 4.8109  Sterimol/B3: 4.90407
  Sterimol/B4: 5.05292  Sterimol/L: 16.0864 
 
 Surface and Volume Properties
  Accessible surface: 523.05  Positive charged surface: 308.896  Negative charged surface: 214.155  Volume: 264.5
  Hydrophobic surface: 340.129  Hydrophilic surface: 182.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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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Ions/Tautomers related molecules


MMs01724854
FDA-ZINC00001136