MMsINC Database Search


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MMsINC code: MMs00390056

Type: Neutral
Formula: C₁₈H₁₂N₂O₂

SMILES:

o1c2cc(NC(=O)c3cccnc3)ccc2c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3456 kcal/mol

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

Topological Properties
Globularity: 0.00818757	Sterimol/B1: 2.27877	Sterimol/B2: 2.78258	Sterimol/B3: 4.01666
Sterimol/B4: 4.58924	Sterimol/L: 17.9122

Surface and Volume Properties
Accessible surface: 524.467	Positive charged surface: 302.328	Negative charged surface: 210.781	Volume: 272.125
Hydrophobic surface: 458.453	Hydrophilic surface: 66.014

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.