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CHEMBRIDGE-ZINC00173319

 MMsINC code: MMs00592944
Type: Ionized
Formula: C13H19N6+
SMILES:   [NH2+]=C(NC(NC(Cc1c2c([nH]c1)cccc2)C)=N)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+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-90.5246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.337 g/mol  logS: -2.76246  SlogP: -0.71336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199839  Sterimol/B1: 3.23429  Sterimol/B2: 3.77198  Sterimol/B3: 4.69654
  Sterimol/B4: 6.80938  Sterimol/L: 13.4489 
 
 Surface and Volume Properties
  Accessible surface: 516.709  Positive charged surface: 361.929  Negative charged surface: 150.92  Volume: 261.875
  Hydrophobic surface: 264.604  Hydrophilic surface: 252.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs00592942
CHEMBRIDGE-ZINC00173319