MMsINC Database Search


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MMsINC code: MMs01314152

Type: Neutral
Formula: C₁₉H₁₇N₃

SMILES:

[nH]1cccc1C(NN=C(c1ccccc1)c1ccccc1)=C

InChI:

InChI=1/C19H17N3/c1-15(18-13-8-14-20-18)21-22-19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-14,20-21H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.101 kcal/mol

Physical Properties
Molecular Weight: 287.366 g/mol	logS: -4.17557	SlogP: 4.0276	Reactive groups: 1

Topological Properties
Globularity: 0.0310651	Sterimol/B1: 2.48919	Sterimol/B2: 2.8128	Sterimol/B3: 3.21561
Sterimol/B4: 9.2064	Sterimol/L: 15.9842

Surface and Volume Properties
Accessible surface: 547.208	Positive charged surface: 285.395	Negative charged surface: 261.814	Volume: 300.25
Hydrophobic surface: 462.49	Hydrophilic surface: 84.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.