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CHEMDIV-ZINC02350342

 MMsINC code: MMs00874250
Type: Neutral
Formula: C21H16N4O4
SMILES:   O(C)c1cc(OC)ccc1N1C=2N=C3N(C=CC=C3C)C(=O)C=2C=C(C#N)C1=O
InChI:   InChI=1/C21H16N4O4/c1-12-5-4-8-24-18(12)23-19-15(21(24)27)9-13(11-22)20(26)25(19)16-7-6-14(28-2)10-17(16)29-3/h4-10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.383 g/mol  logS: -4.90196  SlogP: 2.42628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20333  Sterimol/B1: 2.6095  Sterimol/B2: 4.02173  Sterimol/B3: 5.49226
  Sterimol/B4: 11.3708  Sterimol/L: 14.8965 
 
 Surface and Volume Properties
  Accessible surface: 611.797  Positive charged surface: 383.133  Negative charged surface: 228.664  Volume: 349.5
  Hydrophobic surface: 446.027  Hydrophilic surface: 165.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.