MMsINC Database Search


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MMsINC code: MMs00122140

Type: Neutral
Formula: C₂₃H₁₅N₃O

SMILES:

O(c1ccc(cc1)C#N)c1nc(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H15N3O/c24-16-17-11-13-20(14-12-17)27-22-15-21(18-7-3-1-4-8-18)25-23(26-22)19-9-5-2-6-10-19/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5058 kcal/mol

Physical Properties
Molecular Weight: 349.393 g/mol	logS: -7.81348	SlogP: 5.47458	Reactive groups: 0

Topological Properties
Globularity: 0.0368861	Sterimol/B1: 3.50074	Sterimol/B2: 3.58507	Sterimol/B3: 3.67489
Sterimol/B4: 8.26802	Sterimol/L: 18.3609

Surface and Volume Properties
Accessible surface: 621.325	Positive charged surface: 306.583	Negative charged surface: 303.67	Volume: 343.25
Hydrophobic surface: 516.492	Hydrophilic surface: 104.833

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: 1

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Ions/Tautomers related molecules: no related molecules available.