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ASINEX-ZINC00867842

 MMsINC code: MMs00200403
Type: Neutral
Formula: C25H19N5O
SMILES:   O=C(N\N=C\c1c2c([nH]c1)cccc2)c1[nH]nc(c1)-c1ccc(cc1)-c1ccccc
1
InChI:   InChI=1/C25H19N5O/c31-25(30-27-16-20-15-26-22-9-5-4-8-21(20)22)24-14-23(28-29-24)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h1-16,26H,(H,28,29)(H,30,31)/b27-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.461 g/mol  logS: -7.23857  SlogP: 4.9889  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.18235e-07  Sterimol/B1: 2.10377  Sterimol/B2: 2.10493  Sterimol/B3: 4.17455
  Sterimol/B4: 5.38561  Sterimol/L: 24.268 
 
 Surface and Volume Properties
  Accessible surface: 713.88  Positive charged surface: 358.458  Negative charged surface: 338.741  Volume: 395.5
  Hydrophobic surface: 528.664  Hydrophilic surface: 185.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.