MMsINC Database Search


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MMsINC code: MMs00526634

Type: Neutral
Formula: C₂₀H₁₇N₃O₄

SMILES:

Oc1ccccc1C(=O)NC(NC(=O)c1ccccc1O)c1ncccc1

InChI:

InChI=1/C20H17N3O4/c24-16-10-3-1-7-13(16)19(26)22-18(15-9-5-6-12-21-15)23-20(27)14-8-2-4-11-17(14)25/h1-12,18,24-25H,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3814 kcal/mol

Physical Properties
Molecular Weight: 363.373 g/mol	logS: -3.29099	SlogP: 2.4469	Reactive groups: 0

Topological Properties
Globularity: 0.144098	Sterimol/B1: 2.48856	Sterimol/B2: 3.81474	Sterimol/B3: 5.80207
Sterimol/B4: 8.85679	Sterimol/L: 15.5074

Surface and Volume Properties
Accessible surface: 622.77	Positive charged surface: 366.231	Negative charged surface: 256.539	Volume: 333.125
Hydrophobic surface: 481.495	Hydrophilic surface: 141.275

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.