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NCID-ZINC01630198

 MMsINC code: MMs02275480
Type: Neutral
Formula: C25H17N5O4
SMILES:   O=C1Nc2cc(ccc2N=C1CC(=O)C(=O)Nc1[nH]c2c(n1)cccc2)C(=O)c1cccc
c1
InChI:   InChI=1/C25H17N5O4/c31-21(24(34)30-25-28-16-8-4-5-9-17(16)29-25)13-20-23(33)27-19-12-15(10-11-18(19)26-20)22(32)14-6-2-1-3-7-14/h1-12H,13H2,(H,27,33)(H2,28,29,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.442 g/mol  logS: -7.4954  SlogP: 3.4164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00510827  Sterimol/B1: 2.743  Sterimol/B2: 2.87588  Sterimol/B3: 4.03217
  Sterimol/B4: 5.86673  Sterimol/L: 24.3344 
 
 Surface and Volume Properties
  Accessible surface: 725.732  Positive charged surface: 402.652  Negative charged surface: 323.08  Volume: 400.875
  Hydrophobic surface: 484.087  Hydrophilic surface: 241.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.