MMsINC Database Search


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MMsINC code: MMs02962525

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

Oc1ccc(N\C(=C\C)\CC(=O)c2ccncc2)cc1

InChI:

InChI=1/C16H16N2O2/c1-2-13(18-14-3-5-15(19)6-4-14)11-16(20)12-7-9-17-10-8-12/h2-10,18-19H,11H2,1H3/b13-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.264 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -2.12115	SlogP: 3.3759	Reactive groups: 0

Topological Properties
Globularity: 0.166305	Sterimol/B1: 2.56049	Sterimol/B2: 2.7137	Sterimol/B3: 4.95737
Sterimol/B4: 7.65568	Sterimol/L: 14.3175

Surface and Volume Properties
Accessible surface: 516.485	Positive charged surface: 331.555	Negative charged surface: 184.931	Volume: 265.75
Hydrophobic surface: 397.034	Hydrophilic surface: 119.451

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: no related molecules available.