MMsINC Database Search


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MMsINC code: MMs00668971

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1c(Nc2ccccc2)cccc1Nc1ccccc1

InChI:

InChI=1/C17H15N3/c1-3-8-14(9-4-1)18-16-12-7-13-17(20-16)19-15-10-5-2-6-11-15/h1-13H,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4915 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -3.9899	SlogP: 4.5688	Reactive groups: 0

Topological Properties
Globularity: 0.0454666	Sterimol/B1: 2.43089	Sterimol/B2: 2.75886	Sterimol/B3: 3.43635
Sterimol/B4: 7.35678	Sterimol/L: 15.7643

Surface and Volume Properties
Accessible surface: 509.157	Positive charged surface: 293.596	Negative charged surface: 215.56	Volume: 266.375
Hydrophobic surface: 454.026	Hydrophilic surface: 55.131

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.