MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02670421

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5575 kcal/mol

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

Topological Properties
Globularity: 0.0809427	Sterimol/B1: 2.44055	Sterimol/B2: 3.79282	Sterimol/B3: 3.89572
Sterimol/B4: 5.29386	Sterimol/L: 16.4138

Surface and Volume Properties
Accessible surface: 498.296	Positive charged surface: 329.526	Negative charged surface: 168.77	Volume: 253.625
Hydrophobic surface: 377.427	Hydrophilic surface: 120.869

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02670422
PUBCHEM-ZINC00386840