MMsINC Database Search


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MMsINC code: MMs00004608

Type: Neutral
Formula: C₉H₁₀N₂

SMILES:

[nH]1c2c(cc1C)cc(N)cc2

InChI:

InChI=1/C9H10N2/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5,11H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7412 kcal/mol

Physical Properties
Molecular Weight: 146.193 g/mol	logS: -1.70905	SlogP: 2.05852	Reactive groups: 0

Topological Properties
Globularity: 0.0104288	Sterimol/B1: 2.09888	Sterimol/B2: 2.51192	Sterimol/B3: 3.42311
Sterimol/B4: 4.47591	Sterimol/L: 11.436

Surface and Volume Properties
Accessible surface: 344.374	Positive charged surface: 212.968	Negative charged surface: 125.842	Volume: 150.25
Hydrophobic surface: 255.165	Hydrophilic surface: 89.209

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.