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IFLAB-ZINC04941851

 MMsINC code: MMs02069005
Type: Ionized
Formula: C17H20N7O2+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)c1ncnc2n(nnc12)C
InChI:   InChI=1/C17H19N7O2/c1-22-16-15(20-21-22)17(19-10-18-16)24-6-4-23(5-7-24)9-12-2-3-13-14(8-12)26-11-25-13/h2-3,8,10H,4-7,9,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.394 g/mol  logS: -2.70204  SlogP: 0.0177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653273  Sterimol/B1: 2.26851  Sterimol/B2: 3.90435  Sterimol/B3: 3.98058
  Sterimol/B4: 7.13329  Sterimol/L: 17.9753 
 
 Surface and Volume Properties
  Accessible surface: 602.201  Positive charged surface: 466.624  Negative charged surface: 135.577  Volume: 329
  Hydrophobic surface: 412.647  Hydrophilic surface: 189.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs02069004
IFLAB-ZINC04941851