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PUBCHEM-ZINC05889186

 MMsINC code: MMs03430793
Type: Neutral
Formula: C21H19N5O4
SMILES:   O(C)c1ccc(cc1)Cc1nc(n(c1)Cc1ccc(O)cc1)NC1=NC(=O)NC1=O
InChI:   InChI=1/C21H19N5O4/c1-30-17-8-4-13(5-9-17)10-15-12-26(11-14-2-6-16(27)7-3-14)20(22-15)23-18-19(28)25-21(29)24-18/h2-9,12,27H,10-11H2,1H3,(H2,22,23,24,25,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.414 g/mol  logS: -4.95857  SlogP: 2.56297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27022  Sterimol/B1: 2.35894  Sterimol/B2: 3.64502  Sterimol/B3: 7.00067
  Sterimol/B4: 9.16251  Sterimol/L: 14.1403 
 
 Surface and Volume Properties
  Accessible surface: 675.054  Positive charged surface: 435.848  Negative charged surface: 239.206  Volume: 368.375
  Hydrophobic surface: 419.309  Hydrophilic surface: 255.745
 
 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.