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CHEMDIV-ZINC06749013

 MMsINC code: MMs01011472
Type: Neutral
Formula: C22H17N3O4
SMILES:   O(C(=O)c1ccc(cc1)-c1nc2n[nH]c(c2c(c1)C(O)=O)-c1ccc(cc1)C)C
InChI:   InChI=1/C22H17N3O4/c1-12-3-5-14(6-4-12)19-18-16(21(26)27)11-17(23-20(18)25-24-19)13-7-9-15(10-8-13)22(28)29-2/h3-11H,1-2H3,(H,26,27)(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.395 g/mol  logS: -7.26193  SlogP: 4.08512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177614  Sterimol/B1: 3.29671  Sterimol/B2: 3.42474  Sterimol/B3: 3.53087
  Sterimol/B4: 6.56971  Sterimol/L: 20.8828 
 
 Surface and Volume Properties
  Accessible surface: 645.174  Positive charged surface: 401.837  Negative charged surface: 233.521  Volume: 354.5
  Hydrophobic surface: 449.22  Hydrophilic surface: 195.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01011473
CHEMDIV-ZINC06749013