MMsINC Database Search


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MMsINC code: MMs01563711

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C\NCC(OC)=O)c1ncccc1

InChI:

InChI=1/C18H15N3O4/c1-25-16(22)11-19-10-14-12-6-2-3-7-13(12)17(23)21(18(14)24)15-8-4-5-9-20-15/h2-10,19H,11H2,1H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.44 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -3.26898	SlogP: 1.3721	Reactive groups: 1

Topological Properties
Globularity: 0.0470091	Sterimol/B1: 3.60512	Sterimol/B2: 3.65427	Sterimol/B3: 6.47623
Sterimol/B4: 7.72599	Sterimol/L: 15.3991

Surface and Volume Properties
Accessible surface: 588.561	Positive charged surface: 371.887	Negative charged surface: 216.674	Volume: 306.75
Hydrophobic surface: 467.881	Hydrophilic surface: 120.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01563712
ENAMINE-ZINC04906214