MMsINC Database Search


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MMsINC code: MMs00841775

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

OC(=O)c1cc(nc2c1cccc2)Nc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7763 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.03487	SlogP: 3.98502	Reactive groups: 0

Topological Properties
Globularity: 0.0250393	Sterimol/B1: 2.22836	Sterimol/B2: 3.51256	Sterimol/B3: 3.5865
Sterimol/B4: 7.27257	Sterimol/L: 13.727

Surface and Volume Properties
Accessible surface: 498.275	Positive charged surface: 282.776	Negative charged surface: 210.631	Volume: 266.625
Hydrophobic surface: 381.337	Hydrophilic surface: 116.938

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00841776
CHEMDIV-ZINC00215760