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IBS-ZINC01455665

 MMsINC code: MMs01769292
Type: Neutral
Formula: C24H17N5O2
SMILES:   O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1[nH]nc(c1)-c1c2c3c(CCc3ccc2)c
c1
InChI:   InChI=1/C24H17N5O2/c30-23(29-28-22-17-5-1-2-7-18(17)25-24(22)31)20-12-19(26-27-20)15-11-10-14-9-8-13-4-3-6-16(15)21(13)14/h1-7,10-12H,8-9H2,(H,26,27)(H,29,30)(H,25,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.433 g/mol  logS: -7.8957  SlogP: 3.41464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00191536  Sterimol/B1: 2.3704  Sterimol/B2: 2.39295  Sterimol/B3: 3.29918
  Sterimol/B4: 6.69882  Sterimol/L: 21.8757 
 
 Surface and Volume Properties
  Accessible surface: 674.112  Positive charged surface: 376.334  Negative charged surface: 287.134  Volume: 370.875
  Hydrophobic surface: 484.692  Hydrophilic surface: 189.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.