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PUBCHEM-ZINC05962941

 MMsINC code: MMs03463256
Type: Ionized
Formula: C15H21N6O+
SMILES:   OC(Cn1c2ncnc(-n3cccc3)c2nc1)C[NH2+]C(C)C
InChI:   InChI=1/C15H20N6O/c1-11(2)16-7-12(22)8-21-10-19-13-14(17-9-18-15(13)21)20-5-3-4-6-20/h3-6,9-12,16,22H,7-8H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.374 g/mol  logS: -2.03273  SlogP: 0.2161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492546  Sterimol/B1: 2.22082  Sterimol/B2: 4.19106  Sterimol/B3: 5.17226
  Sterimol/B4: 5.22193  Sterimol/L: 18.2551 
 
 Surface and Volume Properties
  Accessible surface: 569.647  Positive charged surface: 412.853  Negative charged surface: 156.794  Volume: 301.75
  Hydrophobic surface: 369.084  Hydrophilic surface: 200.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03463255
PUBCHEM-ZINC05962941