MMsINC Database Search


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MMsINC code: MMs02677226

Type: Neutral
Formula: C₁₅H₁₂N₂

SMILES:

n1ccc2c(cccc2)c1Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.678 kcal/mol

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

Topological Properties
Globularity: 0.0268756	Sterimol/B1: 2.69227	Sterimol/B2: 2.74653	Sterimol/B3: 4.48231
Sterimol/B4: 4.65101	Sterimol/L: 14.1406

Surface and Volume Properties
Accessible surface: 438.531	Positive charged surface: 252.974	Negative charged surface: 176.921	Volume: 225.25
Hydrophobic surface: 417.232	Hydrophilic surface: 21.299

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.