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IBS-ZINC01845294

 MMsINC code: MMs01778819
Type: Neutral
Formula: C21H17N5O
SMILES:   O=C(N\N=C\c1c2c([nH]c1)cccc2)c1n[nH]c-2c1CCc1c-2cccc1
InChI:   InChI=1/C21H17N5O/c27-21(26-23-12-14-11-22-18-8-4-3-6-15(14)18)20-17-10-9-13-5-1-2-7-16(13)19(17)24-25-20/h1-8,11-12,22H,9-10H2,(H,24,25)(H,26,27)/b23-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.401 g/mol  logS: -5.34454  SlogP: 3.42044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00469076  Sterimol/B1: 2.59497  Sterimol/B2: 3.21192  Sterimol/B3: 4.20682
  Sterimol/B4: 5.36789  Sterimol/L: 19.8742 
 
 Surface and Volume Properties
  Accessible surface: 625.656  Positive charged surface: 369.019  Negative charged surface: 250.569  Volume: 336.375
  Hydrophobic surface: 435.408  Hydrophilic surface: 190.248
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.