MMsINC Database Search


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MMsINC code: MMs02666342

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

OC(=O)c1cc(nc2c1cc(cc2)C)-c1ncccc1

InChI:

InChI=1/C16H12N2O2/c1-10-5-6-13-11(8-10)12(16(19)20)9-15(18-13)14-4-2-3-7-17-14/h2-9H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6408 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.52258	SlogP: 3.30342	Reactive groups: 0

Topological Properties
Globularity: 0.00403192	Sterimol/B1: 2.10906	Sterimol/B2: 2.51329	Sterimol/B3: 3.91929
Sterimol/B4: 6.74547	Sterimol/L: 15.0872

Surface and Volume Properties
Accessible surface: 488.042	Positive charged surface: 289.914	Negative charged surface: 192.818	Volume: 250.25
Hydrophobic surface: 368.477	Hydrophilic surface: 119.565

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

MMs02666343
PUBCHEM-ZINC00373491