MMsINC Database Search


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MMsINC code: MMs02333408

Type: Tautomer
Formula: C₂₀H₁₅N₃O₃

SMILES:

O=C(C(C(=O)NC(=O)c1cccnc1)c1ccccc1)c1cccnc1

InChI:

InChI=1/C20H15N3O3/c24-18(15-8-4-10-21-12-15)17(14-6-2-1-3-7-14)20(26)23-19(25)16-9-5-11-22-13-16/h1-13,17H,(H,23,25,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.794 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -3.20522	SlogP: 2.3997	Reactive groups: 0

Topological Properties
Globularity: 0.107693	Sterimol/B1: 2.54885	Sterimol/B2: 3.5587	Sterimol/B3: 4.49321
Sterimol/B4: 7.68128	Sterimol/L: 16.9936

Surface and Volume Properties
Accessible surface: 585.689	Positive charged surface: 358.377	Negative charged surface: 227.313	Volume: 323.125
Hydrophobic surface: 473.225	Hydrophilic surface: 112.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs02333407
NCID-ZINC01704681