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NCID-ZINC06041268

 MMsINC code: MMs02519479
Type: Neutral
Formula: C20H16N4O5
SMILES:   O=C/1Nc2c(cccc2)\C\1=C\1/Nc2c(cccc2)/C/1=N/OCC(=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/h1-8,22H,9-10H2,(H,21,25)(H,23,28)(H,26,27)/b19-17-,24-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.371 g/mol  logS: -4.73084  SlogP: 1.397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00817054  Sterimol/B1: 2.097  Sterimol/B2: 2.94206  Sterimol/B3: 3.5265
  Sterimol/B4: 11.2766  Sterimol/L: 17.505 
 
 Surface and Volume Properties
  Accessible surface: 630.147  Positive charged surface: 379.465  Negative charged surface: 250.682  Volume: 346.125
  Hydrophobic surface: 370.002  Hydrophilic surface: 260.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02519480
NCID-ZINC06041268