MMsINC Database Search


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

MMsINC code: MMs00241359

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

o1cccc1CNC(=O)C(OC(=O)C)c1cccnc1

InChI:

InChI=1/C14H14N2O4/c1-10(17)20-13(11-4-2-6-15-8-11)14(18)16-9-12-5-3-7-19-12/h2-8,13H,9H2,1H3,(H,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2663 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -2.20787	SlogP: 1.9571	Reactive groups: 0

Topological Properties
Globularity: 0.0909858	Sterimol/B1: 2.50383	Sterimol/B2: 3.28138	Sterimol/B3: 3.78604
Sterimol/B4: 8.09269	Sterimol/L: 14.656

Surface and Volume Properties
Accessible surface: 521.475	Positive charged surface: 309.052	Negative charged surface: 212.423	Volume: 255.5
Hydrophobic surface: 412.361	Hydrophilic surface: 109.114

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.