MMsINC Database Search


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MMsINC code: MMs02818481

Type: Neutral
Formula: C₁₅H₁₂N₂

SMILES:

n1c2c(ccc1-c1ccc(N)cc1)cccc2

InChI:

InChI=1/C15H12N2/c16-13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)17-15/h1-10H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1971 kcal/mol

Physical Properties
Molecular Weight: 220.275 g/mol	logS: -4.08948	SlogP: 3.484	Reactive groups: 0

Topological Properties
Globularity: 3.28347e-07	Sterimol/B1: 2.0979	Sterimol/B2: 2.10175	Sterimol/B3: 3.93663
Sterimol/B4: 4.57286	Sterimol/L: 14.9805

Surface and Volume Properties
Accessible surface: 444.297	Positive charged surface: 238.604	Negative charged surface: 194.622	Volume: 224.625
Hydrophobic surface: 365.505	Hydrophilic surface: 78.792

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.