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OAKWOOD-ZINC02510932

 MMsINC code: MMs02543902
Type: Neutral
Formula: C18H16N2O2
SMILES:   OC(=O)\C=C\c1n2c(nc1-c1ccc(cc1)C)C=C(C=C2)C
InChI:   InChI=1/C18H16N2O2/c1-12-3-5-14(6-4-12)18-15(7-8-17(21)22)20-10-9-13(2)11-16(20)19-18/h3-11H,1-2H3,(H,21,22)/b8-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.44336  SlogP: 3.84392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381596  Sterimol/B1: 2.82436  Sterimol/B2: 2.83752  Sterimol/B3: 3.28483
  Sterimol/B4: 7.59831  Sterimol/L: 15.8115 
 
 Surface and Volume Properties
  Accessible surface: 546.368  Positive charged surface: 306.694  Negative charged surface: 239.674  Volume: 287.25
  Hydrophobic surface: 437.915  Hydrophilic surface: 108.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02543903
OAKWOOD-ZINC02510932