MMsINC Database Search


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MMsINC code: MMs00004420

Type: Neutral
Formula: C₁₀H₁₀N₂

SMILES:

Nc1cc2c(cc1N)cccc2

InChI:

InChI=1/C10H10N2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9049 kcal/mol

Physical Properties
Molecular Weight: 158.204 g/mol	logS: -2.70452	SlogP: 2.0042	Reactive groups: 0

Topological Properties
Globularity: 1.70138e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09871	Sterimol/B3: 3.26945
Sterimol/B4: 4.66308	Sterimol/L: 10.5726

Surface and Volume Properties
Accessible surface: 348.313	Positive charged surface: 206.085	Negative charged surface: 131.157	Volume: 160.5
Hydrophobic surface: 243.646	Hydrophilic surface: 104.667

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.