MMsINC Database Search


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MMsINC code: MMs02688043

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

O=C(Nc1cc2nc([nH]c2cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H15N3O/c24-20(15-9-5-2-6-10-15)21-16-11-12-17-18(13-16)23-19(22-17)14-7-3-1-4-8-14/h1-13H,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3735 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -6.46023	SlogP: 4.4822	Reactive groups: 0

Topological Properties
Globularity: 0.00873155	Sterimol/B1: 2.50385	Sterimol/B2: 2.92808	Sterimol/B3: 3.52726
Sterimol/B4: 5.46518	Sterimol/L: 19.9625

Surface and Volume Properties
Accessible surface: 576.126	Positive charged surface: 307.763	Negative charged surface: 268.363	Volume: 304.125
Hydrophobic surface: 506.267	Hydrophilic surface: 69.859

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.