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MMsINC code: MMs01243186

Type: Neutral
Formula: C₁₇H₁₂N₂

SMILES:

[nH]1c2c3c(ccc2nc1-c1ccccc1)cccc3

InChI:

InChI=1/C17H12N2/c1-2-7-13(8-3-1)17-18-15-11-10-12-6-4-5-9-14(12)16(15)19-17/h1-11H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1026 kcal/mol

Physical Properties
Molecular Weight: 244.297 g/mol	logS: -6.36812	SlogP: 4.3831	Reactive groups: 0

Topological Properties
Globularity: 1.29582e-07	Sterimol/B1: 2.09716	Sterimol/B2: 2.09902	Sterimol/B3: 4.10312
Sterimol/B4: 5.40897	Sterimol/L: 15.4431

Surface and Volume Properties
Accessible surface: 471.578	Positive charged surface: 241.302	Negative charged surface: 219.655	Volume: 244.375
Hydrophobic surface: 444.102	Hydrophilic surface: 27.476

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01243187
ENAMINE-ZINC01661350