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CHEMBRIDGE-ZINC00173319

 MMsINC code: MMs00592942
Type: Neutral
Formula: C13H20N6+2
SMILES:   [NH2+]=C(NC(Cc1c2c([nH]c1)cccc2)C)NC(=[NH2+])N
InChI:   InChI=1/C13H18N6/c1-8(18-13(16)19-12(14)15)6-9-7-17-11-5-3-2-4-10(9)11/h2-5,7-8,17H,6H2,1H3,(H6,14,15,16,18,19)/p+2/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-94.5445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.345 g/mol  logS: -2.73807  SlogP: -2.53303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215662  Sterimol/B1: 3.01029  Sterimol/B2: 4.23442  Sterimol/B3: 4.70602
  Sterimol/B4: 6.70585  Sterimol/L: 13.6225 
 
 Surface and Volume Properties
  Accessible surface: 517.802  Positive charged surface: 378.739  Negative charged surface: 135.054  Volume: 266.75
  Hydrophobic surface: 264.069  Hydrophilic surface: 253.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00592944
CHEMBRIDGE-ZINC00173319


MMs00592943
CHEMBRIDGE-ZINC00173319