MMsINC Database Search


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MMsINC code: MMs02395425

Type: Neutral
Formula: C₁₉H₁₇N₃

SMILES:

N(C(Nc1ccccc1)=N)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H17N3/c20-19(21-16-10-4-1-5-11-16)22(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0257 kcal/mol

Physical Properties
Molecular Weight: 287.366 g/mol	logS: -5.17068	SlogP: 4.87157	Reactive groups: 0

Topological Properties
Globularity: 0.143523	Sterimol/B1: 2.56799	Sterimol/B2: 3.35808	Sterimol/B3: 3.97066
Sterimol/B4: 8.98832	Sterimol/L: 14.2217

Surface and Volume Properties
Accessible surface: 551.713	Positive charged surface: 310.19	Negative charged surface: 241.523	Volume: 298.125
Hydrophobic surface: 521.096	Hydrophilic surface: 30.617

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.