MMsINC Database Search


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MMsINC code: MMs03223510

Type: Neutral
Formula: C₉H₁₀N₂

SMILES:

[nH]1c2c(nc1C)c(ccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2336 kcal/mol

Physical Properties
Molecular Weight: 146.193 g/mol	logS: -1.95734	SlogP: 2.17974	Reactive groups: 0

Topological Properties
Globularity: 0.0265596	Sterimol/B1: 2.06334	Sterimol/B2: 2.10327	Sterimol/B3: 2.5122
Sterimol/B4: 6.68741	Sterimol/L: 10.5386

Surface and Volume Properties
Accessible surface: 347.622	Positive charged surface: 220.766	Negative charged surface: 126.856	Volume: 153.875
Hydrophobic surface: 306.765	Hydrophilic surface: 40.857

Pharmacophoric Properties
Hydrogen bond donors: 2	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.