MMsINC Database Search


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MMsINC code: MMs00754150

Type: Neutral
Formula: C₁₈H₁₂N₂O₂

SMILES:

o1c2cc(NC(=O)c3ccncc3)ccc2c2c1cccc2

InChI:

InChI=1/C18H12N2O2/c21-18(12-7-9-19-10-8-12)20-13-5-6-15-14-3-1-2-4-16(14)22-17(15)11-13/h1-11H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6973 kcal/mol

Physical Properties
Molecular Weight: 288.306 g/mol	logS: -5.38874	SlogP: 4.2333	Reactive groups: 0

Topological Properties
Globularity: 0.0104885	Sterimol/B1: 2.44664	Sterimol/B2: 2.75962	Sterimol/B3: 2.9578
Sterimol/B4: 4.75597	Sterimol/L: 17.6107

Surface and Volume Properties
Accessible surface: 519.574	Positive charged surface: 305.258	Negative charged surface: 202.977	Volume: 270.5
Hydrophobic surface: 452.377	Hydrophilic surface: 67.197

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.