MMsINC Database Search


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MMsINC code: MMs00117001

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

o1c2c(cccc2)c(C)c1C(=O)NCc1cccnc1

InChI:

InChI=1/C16H14N2O2/c1-11-13-6-2-3-7-14(13)20-15(11)16(19)18-10-12-5-4-8-17-9-12/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5597 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.79949	SlogP: 3.33262	Reactive groups: 0

Topological Properties
Globularity: 0.0425904	Sterimol/B1: 2.00456	Sterimol/B2: 3.41453	Sterimol/B3: 3.82129
Sterimol/B4: 7.47171	Sterimol/L: 15.9714

Surface and Volume Properties
Accessible surface: 514.028	Positive charged surface: 332.29	Negative charged surface: 175.81	Volume: 257.875
Hydrophobic surface: 445.275	Hydrophilic surface: 68.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.