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ASINEX-ZINC00382404

 MMsINC code: MMs00127766
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.148 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: 0.110922  Sterimol/B1: 2.00695  Sterimol/B2: 3.70169  Sterimol/B3: 4.2711
  Sterimol/B4: 9.82375  Sterimol/L: 14.025 
 
 Surface and Volume Properties
  Accessible surface: 540.175  Positive charged surface: 330.353  Negative charged surface: 209.823  Volume: 294.875
  Hydrophobic surface: 442.557  Hydrophilic surface: 97.618
 
 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.