MMsINC Database Search


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MMsINC code: MMs03071372

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

OC(=O)c1cc(nc2c1cccc2CC)-c1cccnc1

InChI:

InChI=1/C17H14N2O2/c1-2-11-5-3-7-13-14(17(20)21)9-15(19-16(11)13)12-6-4-8-18-10-12/h3-10H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0722 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.75555	SlogP: 3.55737	Reactive groups: 0

Topological Properties
Globularity: 0.0323313	Sterimol/B1: 2.05938	Sterimol/B2: 2.51055	Sterimol/B3: 3.45524
Sterimol/B4: 10.0621	Sterimol/L: 14.1355

Surface and Volume Properties
Accessible surface: 501.549	Positive charged surface: 306.144	Negative charged surface: 183.52	Volume: 266.625
Hydrophobic surface: 359.149	Hydrophilic surface: 142.4

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03071373
PUBCHEM-ZINC03756718