MMsINC Database Search


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MMsINC code: MMs03453786

Type: Neutral
Formula: C₁₅H₁₂N₂

SMILES:

n1ccccc1Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C15H12N2/c1-2-8-13-12(6-1)7-5-9-14(13)17-15-10-3-4-11-16-15/h1-11H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.778 kcal/mol

Physical Properties
Molecular Weight: 220.275 g/mol	logS: -3.9362	SlogP: 3.9784	Reactive groups: 0

Topological Properties
Globularity: 0.0189729	Sterimol/B1: 2.3793	Sterimol/B2: 2.92534	Sterimol/B3: 3.49942
Sterimol/B4: 5.9428	Sterimol/L: 13.8611

Surface and Volume Properties
Accessible surface: 440.854	Positive charged surface: 249.119	Negative charged surface: 180.664	Volume: 226.375
Hydrophobic surface: 421.119	Hydrophilic surface: 19.735

Pharmacophoric Properties
Hydrogen bond donors: 1	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.