MMsINC Database Search


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MMsINC code: MMs01673112

Type: Neutral
Formula: C₁₆H₁₃N₃O₄

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(CC(=O)c2[nH]ccc2)C1=O

InChI:

InChI=1/C16H13N3O4/c20-13(12-7-4-8-17-12)10-19-15(22)14(21)18(16(19)23)9-11-5-2-1-3-6-11/h1-8,17H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7282 kcal/mol

Physical Properties
Molecular Weight: 311.297 g/mol	logS: -2.7791	SlogP: 1.4548	Reactive groups: 0

Topological Properties
Globularity: 0.0622374	Sterimol/B1: 3.10958	Sterimol/B2: 3.25168	Sterimol/B3: 4.27768
Sterimol/B4: 6.13892	Sterimol/L: 16.6666

Surface and Volume Properties
Accessible surface: 534.807	Positive charged surface: 271.94	Negative charged surface: 262.867	Volume: 276.875
Hydrophobic surface: 335.864	Hydrophilic surface: 198.943

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: no related molecules available.