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NANOSIN-ZINC04750941

 MMsINC code: MMs02211974
Type: Neutral
Formula: C18H16N4O2
SMILES:   Oc1ccc(cc1)\C=N\NC1=Nc2c(cccc2)C(=O)N1CC=C
InChI:   InChI=1/C18H16N4O2/c1-2-11-22-17(24)15-5-3-4-6-16(15)20-18(22)21-19-12-13-7-9-14(23)10-8-13/h2-10,12,23H,1,11H2,(H,20,21)/b19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.352 g/mol  logS: -4.0681  SlogP: 2.6452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236071  Sterimol/B1: 2.097  Sterimol/B2: 2.44186  Sterimol/B3: 3.70805
  Sterimol/B4: 10.3349  Sterimol/L: 16.112 
 
 Surface and Volume Properties
  Accessible surface: 578.817  Positive charged surface: 341.564  Negative charged surface: 237.253  Volume: 306.875
  Hydrophobic surface: 397.339  Hydrophilic surface: 181.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.