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PUBCHEM-ZINC06079636

 MMsINC code: MMs03532203
Type: Ionized
Formula: C20H18N3O4-
SMILES:   O=C1N(Cc2ncccc2)C(=O)C2C1C(NC2C(=O)[O-])c1ccccc1C
InChI:   InChI=1/C20H19N3O4/c1-11-6-2-3-8-13(11)16-14-15(17(22-16)20(26)27)19(25)23(18(14)24)10-12-7-4-5-9-21-12/h2-9,14-17,22H,10H2,1H3,(H,26,27)/p-1/t14-,15-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.381 g/mol  logS: -2.7828  SlogP: 0.31612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176008  Sterimol/B1: 2.56351  Sterimol/B2: 2.58667  Sterimol/B3: 5.99277
  Sterimol/B4: 7.39285  Sterimol/L: 15.2262 
 
 Surface and Volume Properties
  Accessible surface: 581.832  Positive charged surface: 336.09  Negative charged surface: 245.742  Volume: 334
  Hydrophobic surface: 424.132  Hydrophilic surface: 157.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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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MMs03532202
PUBCHEM-ZINC06079636