MMsINC Database Search


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MMsINC code: MMs02670419

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

OC(=O)C(CC(=O)Nc1cccnc1)c1ccccc1

InChI:

InChI=1/C15H14N2O3/c18-14(17-12-7-4-8-16-10-12)9-13(15(19)20)11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H,17,18)(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8322 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -1.91052	SlogP: 2.2786	Reactive groups: 0

Topological Properties
Globularity: 0.0766171	Sterimol/B1: 2.69812	Sterimol/B2: 3.69133	Sterimol/B3: 3.91859
Sterimol/B4: 4.79119	Sterimol/L: 16.436

Surface and Volume Properties
Accessible surface: 498.694	Positive charged surface: 328.862	Negative charged surface: 169.832	Volume: 253.875
Hydrophobic surface: 377.259	Hydrophilic surface: 121.435

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02670420
PUBCHEM-ZINC00386839