MMsINC Database Search


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MMsINC code: MMs00483205

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8898 kcal/mol

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

Topological Properties
Globularity: 0.0866713	Sterimol/B1: 3.31111	Sterimol/B2: 3.46811	Sterimol/B3: 4.7859
Sterimol/B4: 6.84411	Sterimol/L: 13.6867

Surface and Volume Properties
Accessible surface: 491.435	Positive charged surface: 304.968	Negative charged surface: 186.467	Volume: 233.75
Hydrophobic surface: 279.683	Hydrophilic surface: 211.752

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

MMs00483206
BACHEM-ZINC02506599