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PUBCHEM-ZINC06575926

 MMsINC code: MMs03805360
Type: Neutral
Formula: C21H17N3O4
SMILES:   o1c(nc(\C=N\C(Cc2c3c([nH]c2)cccc3)C(O)=O)c1O)-c1ccccc1
InChI:   InChI=1/C21H17N3O4/c25-20(26)17(10-14-11-22-16-9-5-4-8-15(14)16)23-12-18-21(27)28-19(24-18)13-6-2-1-3-7-13/h1-9,11-12,17,22,27H,10H2,(H,25,26)/b23-12+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.384 g/mol  logS: -5.20329  SlogP: 3.64327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174412  Sterimol/B1: 3.19699  Sterimol/B2: 5.84525  Sterimol/B3: 6.33047
  Sterimol/B4: 6.79643  Sterimol/L: 15.5378 
 
 Surface and Volume Properties
  Accessible surface: 622.757  Positive charged surface: 366.798  Negative charged surface: 253.427  Volume: 346.5
  Hydrophobic surface: 393.709  Hydrophilic surface: 229.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03805361
PUBCHEM-ZINC06575926