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PUBCHEM-ZINC01858676

 MMsINC code: MMs02828414
Type: Ionized
Formula: C21H18N5O3-
SMILES:   O(C)c1ccc(-n2c3ncnc(NC(Cc4ccccc4)C(=O)[O-])c3nc2)cc1
InChI:   InChI=1/C21H19N5O3/c1-29-16-9-7-15(8-10-16)26-13-24-18-19(22-12-23-20(18)26)25-17(21(27)28)11-14-5-3-2-4-6-14/h2-10,12-13,17H,11H2,1H3,(H,27,28)(H,22,23,25)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.407 g/mol  logS: -5.43357  SlogP: 1.59717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555229  Sterimol/B1: 3.12817  Sterimol/B2: 4.39882  Sterimol/B3: 4.53172
  Sterimol/B4: 6.9698  Sterimol/L: 18.0139 
 
 Surface and Volume Properties
  Accessible surface: 642.493  Positive charged surface: 403.12  Negative charged surface: 239.373  Volume: 363.375
  Hydrophobic surface: 486.96  Hydrophilic surface: 155.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs02828413
PUBCHEM-ZINC01858676