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NCID-ZINC01612108

 MMsINC code: MMs02262563
Type: Neutral
Formula: C21H18N4O4
SMILES:   Oc1ccccc1-c1nn(C)c(O)c1\C=C\1/C(=NN(C)C/1=O)c1ccccc1O
InChI:   InChI=1/C21H18N4O4/c1-24-20(28)14(18(22-24)12-7-3-5-9-16(12)26)11-15-19(23-25(2)21(15)29)13-8-4-6-10-17(13)27/h3-11,26-28H,1-2H3/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.399 g/mol  logS: -4.34585  SlogP: 2.8228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200266  Sterimol/B1: 2.18467  Sterimol/B2: 2.7293  Sterimol/B3: 5.60838
  Sterimol/B4: 9.45036  Sterimol/L: 14.1467 
 
 Surface and Volume Properties
  Accessible surface: 580.99  Positive charged surface: 384.146  Negative charged surface: 196.843  Volume: 352.5
  Hydrophobic surface: 427.889  Hydrophilic surface: 153.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.