MMsINC Database Search


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MMsINC code: MMs00485478

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

O(CC=C)C(=O)NC(Cc1cccnc1)C(O)=O

InChI:

InChI=1/C12H14N2O4/c1-2-6-18-12(17)14-10(11(15)16)7-9-4-3-5-13-8-9/h2-5,8,10H,1,6-7H2,(H,14,17)(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4121 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -0.90323	SlogP: 0.98947	Reactive groups: 0

Topological Properties
Globularity: 0.0977171	Sterimol/B1: 2.97757	Sterimol/B2: 3.5614	Sterimol/B3: 4.70051
Sterimol/B4: 7.0434	Sterimol/L: 12.9311

Surface and Volume Properties
Accessible surface: 490.616	Positive charged surface: 308.574	Negative charged surface: 182.042	Volume: 233.125
Hydrophobic surface: 279.352	Hydrophilic surface: 211.264

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

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Ions/Tautomers related molecules

MMs00485479
BACHEM-ZINC04899909