MMsINC Database Search


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MMsINC code: MMs00844501

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

OC(=O)c1ccc(NC(=O)c2ccc(N)cc2)cc1

InChI:

InChI=1/C14H12N2O3/c15-11-5-1-9(2-6-11)13(17)16-12-7-3-10(4-8-12)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)=71.4912 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -3.04515	SlogP: 2.2193	Reactive groups: 0

Topological Properties
Globularity: 0.0110344	Sterimol/B1: 2.097	Sterimol/B2: 2.44617	Sterimol/B3: 3.0269
Sterimol/B4: 5.0892	Sterimol/L: 17.0205

Surface and Volume Properties
Accessible surface: 481.419	Positive charged surface: 271.491	Negative charged surface: 209.928	Volume: 234.875
Hydrophobic surface: 287.128	Hydrophilic surface: 194.291

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00844502
CHEMDIV-ZINC00225984