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NANOSIN-ZINC04750487

 MMsINC code: MMs02211721
Type: Neutral
Formula: C22H17N5O3
SMILES:   OC(=O)c1ccc(cc1)\C=N\NC(=O)Cn1c2c(nc1-c1ncccc1)cccc2
InChI:   InChI=1/C22H17N5O3/c28-20(26-24-13-15-8-10-16(11-9-15)22(29)30)14-27-19-7-2-1-5-17(19)25-21(27)18-6-3-4-12-23-18/h1-13H,14H2,(H,26,28)(H,29,30)/b24-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.41 g/mol  logS: -5.24402  SlogP: 3.2132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900668  Sterimol/B1: 2.7236  Sterimol/B2: 3.59369  Sterimol/B3: 4.73294
  Sterimol/B4: 10.9036  Sterimol/L: 18.2649 
 
 Surface and Volume Properties
  Accessible surface: 682.5  Positive charged surface: 401.523  Negative charged surface: 280.977  Volume: 371.25
  Hydrophobic surface: 493.334  Hydrophilic surface: 189.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02211722
NANOSIN-ZINC04750487