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IBS-ZINC02202166

 MMsINC code: MMs01801015
Type: Neutral
Formula: C21H16N4O3
SMILES:   O1C=C(C=2NC(=NC(C=2C1=O)c1ccccc1)Nc1oc2c(n1)cccc2)C
InChI:   InChI=1/C21H16N4O3/c1-12-11-27-19(26)16-17(12)23-20(24-18(16)13-7-3-2-4-8-13)25-21-22-14-9-5-6-10-15(14)28-21/h2-11,18H,1H3,(H2,22,23,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.384 g/mol  logS: -6.41915  SlogP: 3.7504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108925  Sterimol/B1: 2.22685  Sterimol/B2: 4.1711  Sterimol/B3: 4.57221
  Sterimol/B4: 9.91559  Sterimol/L: 16.3382 
 
 Surface and Volume Properties
  Accessible surface: 605.881  Positive charged surface: 342.767  Negative charged surface: 263.115  Volume: 340
  Hydrophobic surface: 473.443  Hydrophilic surface: 132.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.