MMsINC Database Search


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MMsINC code: MMs00601174

Type: Neutral
Formula: C₂₂H₁₇N₃

SMILES:

n1n(c(cc1-c1ccccc1)\C=N\c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H17N3/c1-4-10-18(11-5-1)22-16-21(17-23-19-12-6-2-7-13-19)25(24-22)20-14-8-3-9-15-20/h1-17H/b23-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1852 kcal/mol

Physical Properties
Molecular Weight: 323.399 g/mol	logS: -6.01163	SlogP: 5.2899	Reactive groups: 0

Topological Properties
Globularity: 0.0307173	Sterimol/B1: 3.032	Sterimol/B2: 3.07793	Sterimol/B3: 3.54412
Sterimol/B4: 9.16874	Sterimol/L: 17.0365

Surface and Volume Properties
Accessible surface: 622.764	Positive charged surface: 320.546	Negative charged surface: 302.219	Volume: 331.75
Hydrophobic surface: 588.394	Hydrophilic surface: 34.37

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.