MMsINC Database Search


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

MMsINC code: MMs02123268

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O=C1N(CC(O)CO)C(=O)c2c3c1ccc(N)c3ccc2

InChI:

InChI=1/C15H14N2O4/c16-12-5-4-11-13-9(12)2-1-3-10(13)14(20)17(15(11)21)6-8(19)7-18/h1-5,8,18-19H,6-7,16H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7972 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -3.12841	SlogP: 0.3712	Reactive groups: 0

Topological Properties
Globularity: 0.0370771	Sterimol/B1: 2.45569	Sterimol/B2: 3.00573	Sterimol/B3: 3.14852
Sterimol/B4: 7.36471	Sterimol/L: 14.875

Surface and Volume Properties
Accessible surface: 477.237	Positive charged surface: 294.788	Negative charged surface: 171.378	Volume: 255.375
Hydrophobic surface: 282.946	Hydrophilic surface: 194.291

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: no related molecules available.