MMsINC Database Search


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MMsINC code: MMs00006781

Type: Neutral
Formula: C₁₁H₁₀N₂

SMILES:

n1ccccc1Nc1ccccc1

InChI:

InChI=1/C11H10N2/c1-2-6-10(7-3-1)13-11-8-4-5-9-12-11/h1-9H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3426 kcal/mol

Physical Properties
Molecular Weight: 170.215 g/mol	logS: -2.05832	SlogP: 2.8252	Reactive groups: 0

Topological Properties
Globularity: 0.0372441	Sterimol/B1: 2.62755	Sterimol/B2: 2.74862	Sterimol/B3: 3.23004
Sterimol/B4: 4.44987	Sterimol/L: 12.1248

Surface and Volume Properties
Accessible surface: 380.357	Positive charged surface: 233.468	Negative charged surface: 146.89	Volume: 177.125
Hydrophobic surface: 350.212	Hydrophilic surface: 30.145

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.