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PUBCHEM-ZINC06583598

 MMsINC code: MMs03808846
Type: Neutral
Formula: C20H16N4O5
SMILES:   O=C1N=C2C(C=CC=C2)=C1c1[nH]c2c(cccc2)c1NOCC(=O)NCC(O)=O
InChI:   InChI=1/C20H16N4O5/c25-15(21-9-16(26)27)10-29-24-18-12-6-2-4-8-14(12)22-19(18)17-11-5-1-3-7-13(11)23-20(17)28/h1-8,22,24H,9-10H2,(H,21,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.371 g/mol  logS: -4.48687  SlogP: 1.573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674996  Sterimol/B1: 2.52716  Sterimol/B2: 2.69475  Sterimol/B3: 4.59488
  Sterimol/B4: 11.6898  Sterimol/L: 17.3001 
 
 Surface and Volume Properties
  Accessible surface: 656.582  Positive charged surface: 372.108  Negative charged surface: 279.189  Volume: 348.5
  Hydrophobic surface: 400.163  Hydrophilic surface: 256.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03808847
PUBCHEM-ZINC06583598