MMsINC Database Search


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MMsINC code: MMs02261518

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

OC(=O)C(=O)Nc1ccc(cc1)-c1ccc(N)cc1

InChI:

InChI=1/C14H12N2O3/c15-11-5-1-9(2-6-11)10-3-7-12(8-4-10)16-13(17)14(18)19/h1-8H,15H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7576 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -3.73007	SlogP: 1.9589	Reactive groups: 0

Topological Properties
Globularity: 0.00583415	Sterimol/B1: 2.49513	Sterimol/B2: 2.5021	Sterimol/B3: 2.89965
Sterimol/B4: 4.99515	Sterimol/L: 17.0351

Surface and Volume Properties
Accessible surface: 481.67	Positive charged surface: 256.37	Negative charged surface: 214.918	Volume: 234.25
Hydrophobic surface: 262.086	Hydrophilic surface: 219.584

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02261519
NCID-ZINC01610673