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PUBCHEM-ZINC05839322

 MMsINC code: MMs03409810
Type: Ionized
Formula: C9H17N4+
SMILES:   [NH+](Cc1cnc(nc1N)C)(CC)C
InChI:   InChI=1/C9H16N4/c1-4-13(3)6-8-5-11-7(2)12-9(8)10/h5H,4,6H2,1-3H3,(H2,10,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.59169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.263 g/mol  logS: -0.48644  SlogP: -0.33178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10473  Sterimol/B1: 2.64274  Sterimol/B2: 3.66416  Sterimol/B3: 3.9952
  Sterimol/B4: 4.34557  Sterimol/L: 13.2642 
 
 Surface and Volume Properties
  Accessible surface: 405.923  Positive charged surface: 328.572  Negative charged surface: 77.3511  Volume: 198.625
  Hydrophobic surface: 260.456  Hydrophilic surface: 145.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03409809
PUBCHEM-ZINC05839322