MMsINC Database Search


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MMsINC code: MMs01865960

Type: Neutral
Formula: C₂₃H₁₅N₃O

SMILES:

O(c1cc2c(cc1)cccc2)c1nc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C23H15N3O/c1-2-8-17-15-18(13-12-16(17)7-1)27-23-19-9-3-4-10-20(19)25-22(26-23)21-11-5-6-14-24-21/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.997 kcal/mol

Physical Properties
Molecular Weight: 349.393 g/mol	logS: -7.50259	SlogP: 5.6373	Reactive groups: 0

Topological Properties
Globularity: 0.0804418	Sterimol/B1: 3.87007	Sterimol/B2: 4.27779	Sterimol/B3: 5.3807
Sterimol/B4: 8.02425	Sterimol/L: 16.1215

Surface and Volume Properties
Accessible surface: 603.307	Positive charged surface: 344.768	Negative charged surface: 246.334	Volume: 337.875
Hydrophobic surface: 554.521	Hydrophilic surface: 48.786

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.