MMsINC Database Search


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MMsINC code: MMs02162360

Type: Neutral
Formula: C₁₁H₁₀N₂

SMILES:

n1ccc(cc1)-c1cc(N)ccc1

InChI:

InChI=1/C11H10N2/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-8H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.02 kcal/mol

Physical Properties
Molecular Weight: 170.215 g/mol	logS: -2.274	SlogP: 2.3308	Reactive groups: 0

Topological Properties
Globularity: 1.06217e-06	Sterimol/B1: 2.09881	Sterimol/B2: 2.10287	Sterimol/B3: 2.50318
Sterimol/B4: 5.85158	Sterimol/L: 11.4594

Surface and Volume Properties
Accessible surface: 367.237	Positive charged surface: 231.185	Negative charged surface: 124.981	Volume: 176.625
Hydrophobic surface: 291.042	Hydrophilic surface: 76.195

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.