MMsINC Database Search


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MMsINC code: MMs00312173

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

o1c(ccc1C)-c1ccc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C17H14N2O2/c1-12-4-9-16(21-12)13-5-7-15(8-6-13)19-17(20)14-3-2-10-18-11-14/h2-11H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3922 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.40395	SlogP: 3.90232	Reactive groups: 0

Topological Properties
Globularity: 0.00972626	Sterimol/B1: 2.26026	Sterimol/B2: 2.36481	Sterimol/B3: 2.79642
Sterimol/B4: 5.73363	Sterimol/L: 18.6325

Surface and Volume Properties
Accessible surface: 530.652	Positive charged surface: 318.208	Negative charged surface: 212.444	Volume: 272.5
Hydrophobic surface: 472.175	Hydrophilic surface: 58.477

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.