MMsINC Database Search


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MMsINC code: MMs02266308

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C1NC=Cc2n(C)c(cc12)C(=C)c1ccccc1

InChI:

InChI=1/C16H14N2O/c1-11(12-6-4-3-5-7-12)15-10-13-14(18(15)2)8-9-17-16(13)19/h3-10H,1H2,2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6137 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -2.81633	SlogP: 2.97719	Reactive groups: 0

Topological Properties
Globularity: 0.068919	Sterimol/B1: 2.63273	Sterimol/B2: 3.00172	Sterimol/B3: 3.78076
Sterimol/B4: 6.4555	Sterimol/L: 13.7565

Surface and Volume Properties
Accessible surface: 460.556	Positive charged surface: 255.073	Negative charged surface: 205.482	Volume: 249
Hydrophobic surface: 353.136	Hydrophilic surface: 107.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.