MMsINC Database Search


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MMsINC code: MMs01741908

Type: Neutral
Formula: C₂₃H₁₅N₃O

SMILES:

o1c(c(-c2ccccc2)c(C#N)c1\N=C\c1cccnc1)-c1ccccc1

InChI:

InChI=1/C23H15N3O/c24-14-20-21(18-9-3-1-4-10-18)22(19-11-5-2-6-12-19)27-23(20)26-16-17-8-7-13-25-15-17/h1-13,15-16H/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3835 kcal/mol

Physical Properties
Molecular Weight: 349.393 g/mol	logS: -7.13388	SlogP: 5.63088	Reactive groups: 0

Topological Properties
Globularity: 0.0433759	Sterimol/B1: 3.35375	Sterimol/B2: 3.51049	Sterimol/B3: 3.53257
Sterimol/B4: 8.67096	Sterimol/L: 17.4731

Surface and Volume Properties
Accessible surface: 632.375	Positive charged surface: 388.771	Negative charged surface: 243.605	Volume: 347
Hydrophobic surface: 516.105	Hydrophilic surface: 116.27

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.