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PUBCHEM-ZINC05729558

 MMsINC code: MMs03361775
Type: Ionized
Formula: C17H20N5O+
SMILES:   Oc1c2c([nH]c1\C=C(/C(=N)N1CC[NH+](CC1)C)\C#N)cccc2
InChI:   InChI=1/C17H19N5O/c1-21-6-8-22(9-7-21)17(19)12(11-18)10-15-16(23)13-4-2-3-5-14(13)20-15/h2-5,10,19-20,23H,6-9H2,1H3/p+1/b12-10+,19-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.381 g/mol  logS: -2.62177  SlogP: 0.588054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633545  Sterimol/B1: 2.41776  Sterimol/B2: 3.49307  Sterimol/B3: 4.27071
  Sterimol/B4: 6.13855  Sterimol/L: 17.2615 
 
 Surface and Volume Properties
  Accessible surface: 571.462  Positive charged surface: 392.015  Negative charged surface: 174.336  Volume: 309.25
  Hydrophobic surface: 364.954  Hydrophilic surface: 206.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03361774
PUBCHEM-ZINC05729558