MMsINC Database Search


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MMsINC code: MMs02671190

Type: Neutral
Formula: C₁₁H₁₀N₂

SMILES:

n1cnccc1-c1ccccc1C

InChI:

InChI=1/C11H10N2/c1-9-4-2-3-5-10(9)11-6-7-12-8-13-11/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6762 kcal/mol

Physical Properties
Molecular Weight: 170.215 g/mol	logS: -3.15684	SlogP: 2.45202	Reactive groups: 0

Topological Properties
Globularity: 0.0720949	Sterimol/B1: 2.1217	Sterimol/B2: 2.26936	Sterimol/B3: 3.31708
Sterimol/B4: 6.18531	Sterimol/L: 11.3603

Surface and Volume Properties
Accessible surface: 371.882	Positive charged surface: 240.021	Negative charged surface: 127.668	Volume: 176.875
Hydrophobic surface: 317.821	Hydrophilic surface: 54.061

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.