MMsINC Database Search


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MMsINC code: MMs02903529

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

OC(=O)c1ncccc1C(=O)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9041 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -2.22456	SlogP: 1.75227	Reactive groups: 0

Topological Properties
Globularity: 0.0378479	Sterimol/B1: 3.13062	Sterimol/B2: 3.5126	Sterimol/B3: 4.71899
Sterimol/B4: 4.9936	Sterimol/L: 16.3788

Surface and Volume Properties
Accessible surface: 514.078	Positive charged surface: 317.168	Negative charged surface: 196.91	Volume: 254.75
Hydrophobic surface: 371.937	Hydrophilic surface: 142.141

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

MMs02903530
PUBCHEM-ZINC02575594