MMsINC Database Search


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MMsINC code: MMs00064177

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C14H12N2O3/c1-9-6-7-15-12(8-9)16-13(17)10-4-2-3-5-11(10)14(18)19/h2-8H,1H3,(H,18,19)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3084 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -2.85131	SlogP: 2.34052	Reactive groups: 0

Topological Properties
Globularity: 0.0537548	Sterimol/B1: 2.47107	Sterimol/B2: 3.60992	Sterimol/B3: 4.15954
Sterimol/B4: 5.95204	Sterimol/L: 14.7097

Surface and Volume Properties
Accessible surface: 472.754	Positive charged surface: 294.744	Negative charged surface: 178.01	Volume: 238.125
Hydrophobic surface: 345.879	Hydrophilic surface: 126.875

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00064178
ASINEX-ZINC00047167