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PUBCHEM-ZINC06556725

 MMsINC code: MMs03794625
Type: Ionized
Formula: C19H20N5O-
SMILES:   O=C(Nc1cc(cc(c1)C)C)C(Cc1ccc(cc1)C)c1nnn[n-]1
InChI:   InChI=1/C19H21N5O/c1-12-4-6-15(7-5-12)11-17(18-21-23-24-22-18)19(25)20-16-9-13(2)8-14(3)10-16/h4-10,17H,11H2,1-3H3,(H2,20,21,22,23,24,25)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.403 g/mol  logS: -4.34882  SlogP: 2.71903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590306  Sterimol/B1: 2.83187  Sterimol/B2: 4.89137  Sterimol/B3: 5.09829
  Sterimol/B4: 5.51039  Sterimol/L: 17.8998 
 
 Surface and Volume Properties
  Accessible surface: 611.812  Positive charged surface: 320.67  Negative charged surface: 291.142  Volume: 330.5
  Hydrophobic surface: 486.306  Hydrophilic surface: 125.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  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:


MMs03794624
PUBCHEM-ZINC06556725