MMsINC Database Search


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MMsINC code: MMs00102394

Type: Neutral
Formula: C₂₁H₁₅N₃O

SMILES:

O=C(Nc1ccncc1)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H15N3O/c25-21(23-16-10-12-22-13-11-16)18-14-20(15-6-2-1-3-7-15)24-19-9-5-4-8-17(18)19/h1-14H,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.25 kcal/mol

Physical Properties
Molecular Weight: 325.371 g/mol	logS: -5.08045	SlogP: 4.5491	Reactive groups: 0

Topological Properties
Globularity: 0.0165193	Sterimol/B1: 2.66406	Sterimol/B2: 2.82785	Sterimol/B3: 2.93303
Sterimol/B4: 10.2379	Sterimol/L: 15.9253

Surface and Volume Properties
Accessible surface: 579.07	Positive charged surface: 332.949	Negative charged surface: 235.306	Volume: 315
Hydrophobic surface: 514.902	Hydrophilic surface: 64.168

Pharmacophoric Properties
Hydrogen bond donors: 1	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.