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ASINEX-ZINC00382403

 MMsINC code: MMs00127765
Type: Neutral
Formula: C18H17N3O2
SMILES:   Oc1c(cccc1O)C1n2nc(cc2-c2c(N1)c(ccc2)C)C
InChI:   InChI=1/C18H17N3O2/c1-10-5-3-6-12-14-9-11(2)20-21(14)18(19-16(10)12)13-7-4-8-15(22)17(13)23/h3-9,18-19,22-23H,1-2H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -3.454  SlogP: 3.64604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25623  Sterimol/B1: 2.82105  Sterimol/B2: 3.28597  Sterimol/B3: 5.43483
  Sterimol/B4: 7.8087  Sterimol/L: 12.6996 
 
 Surface and Volume Properties
  Accessible surface: 524.007  Positive charged surface: 317.683  Negative charged surface: 206.323  Volume: 292.25
  Hydrophobic surface: 406.118  Hydrophilic surface: 117.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.