MMsINC Database Search


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MMsINC code: MMs01380527

Type: Neutral
Formula: C₂₀H₁₅N₃O₄

SMILES:

O1c2cc(NC(=O)c3ccccc3NC(=O)c3ccncc3)ccc2OC1

InChI:

InChI=1/C20H15N3O4/c24-19(13-7-9-21-10-8-13)23-16-4-2-1-3-15(16)20(25)22-14-5-6-17-18(11-14)27-12-26-17/h1-11H,12H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.892 kcal/mol

Physical Properties
Molecular Weight: 361.357 g/mol	logS: -4.02182	SlogP: 3.3149	Reactive groups: 0

Topological Properties
Globularity: 0.0257483	Sterimol/B1: 2.54383	Sterimol/B2: 2.87572	Sterimol/B3: 3.08302
Sterimol/B4: 10.7345	Sterimol/L: 14.7321

Surface and Volume Properties
Accessible surface: 593.693	Positive charged surface: 382.193	Negative charged surface: 211.501	Volume: 325.375
Hydrophobic surface: 463.679	Hydrophilic surface: 130.014

Pharmacophoric Properties
Hydrogen bond donors: 2	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.