MMsINC Database Search


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MMsINC code: MMs02758045

Type: Neutral
Formula: C₂₃H₁₇N₃

SMILES:

[nH]1c(c(nc1-c1[nH]c2c(c1)cccc2)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H17N3/c1-3-9-16(10-4-1)21-22(17-11-5-2-6-12-17)26-23(25-21)20-15-18-13-7-8-14-19(18)24-20/h1-15,24H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1948 kcal/mol

Physical Properties
Molecular Weight: 335.41 g/mol	logS: -7.72382	SlogP: 5.892	Reactive groups: 0

Topological Properties
Globularity: 0.0238094	Sterimol/B1: 2.76626	Sterimol/B2: 2.85955	Sterimol/B3: 3.28975
Sterimol/B4: 9.3023	Sterimol/L: 16.3627

Surface and Volume Properties
Accessible surface: 610.869	Positive charged surface: 335.605	Negative charged surface: 269.608	Volume: 337
Hydrophobic surface: 571.126	Hydrophilic surface: 39.743

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.