MMsINC Database Search


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MMsINC code: MMs00319314

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

o1c2CCc3c(n(nc3C(O)=O)-c3ccccc3)-c2cc1

InChI:

InChI=1/C16H12N2O3/c19-16(20)14-12-6-7-13-11(8-9-21-13)15(12)18(17-14)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.576 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -4.02676	SlogP: 2.92904	Reactive groups: 0

Topological Properties
Globularity: 0.0562234	Sterimol/B1: 2.80359	Sterimol/B2: 2.9889	Sterimol/B3: 5.3921
Sterimol/B4: 6.69976	Sterimol/L: 12.6737

Surface and Volume Properties
Accessible surface: 480.991	Positive charged surface: 267.255	Negative charged surface: 213.736	Volume: 252.625
Hydrophobic surface: 352.98	Hydrophilic surface: 128.011

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00319315
ASINEX-ZINC04227976