MMsINC Database Search


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MMsINC code: MMs00049259

Type: Neutral
Formula: C₉H₁₀N₂

SMILES:

n1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C9H10N2/c1-2-11-7-10-8-5-3-4-6-9(8)11/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5085 kcal/mol

Physical Properties
Molecular Weight: 146.193 g/mol	logS: -2.0258	SlogP: 2.3226	Reactive groups: 0

Topological Properties
Globularity: 0.0721579	Sterimol/B1: 2.15275	Sterimol/B2: 3.1533	Sterimol/B3: 3.46689
Sterimol/B4: 4.82072	Sterimol/L: 10.7198

Surface and Volume Properties
Accessible surface: 338.844	Positive charged surface: 223.217	Negative charged surface: 115.627	Volume: 155.375
Hydrophobic surface: 288.004	Hydrophilic surface: 50.84

Pharmacophoric Properties
Hydrogen bond donors: 0	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.