MMsINC Database Search


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MMsINC code: MMs00080830

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

o1cccc1CNC(=O)\C=C(/O)\NCc1occc1

InChI:

InChI=1/C13H14N2O4/c16-12(14-8-10-3-1-5-18-10)7-13(17)15-9-11-4-2-6-19-11/h1-7,14,16H,8-9H2,(H,15,17)/b12-7-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.63419 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -2.80485	SlogP: 2.2108	Reactive groups: 0

Topological Properties
Globularity: 0.0366964	Sterimol/B1: 2.20494	Sterimol/B2: 2.95679	Sterimol/B3: 3.93235
Sterimol/B4: 5.40025	Sterimol/L: 17.1691

Surface and Volume Properties
Accessible surface: 524.51	Positive charged surface: 285.734	Negative charged surface: 238.777	Volume: 243.625
Hydrophobic surface: 395.201	Hydrophilic surface: 129.309

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs00080831
ASINEX-ZINC00134382