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PUBCHEM-ZINC06616498

 MMsINC code: MMs03821769
Type: Neutral
Formula: C21H17N3O2
SMILES:   OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1nc2c(cc1)cccc2
InChI:   InChI=1/C21H17N3O2/c25-21(26)18-11-14-13-6-2-4-8-16(13)23-19(14)20(24-18)17-10-9-12-5-1-3-7-15(12)22-17/h1-10,18,20,23-24H,11H2,(H,25,26)/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.386 g/mol  logS: -4.25727  SlogP: 3.49987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254571  Sterimol/B1: 3.35779  Sterimol/B2: 3.43259  Sterimol/B3: 6.35303
  Sterimol/B4: 8.04274  Sterimol/L: 14.4 
 
 Surface and Volume Properties
  Accessible surface: 578.695  Positive charged surface: 323.879  Negative charged surface: 244.171  Volume: 322.375
  Hydrophobic surface: 438.202  Hydrophilic surface: 140.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.