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CHEMBRIDGE-ZINC00055212

MMsINC code: MMs00585087

Type: Tautomer
Formula: C₉H₁₀N₂

SMILES:

[nH]1c2c(nc1CC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1951 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 146.193 g/mol	logS: -1.99864	SlogP: 2.12527	Reactive groups: 0

Topological Properties
Globularity: 0.0411813	Sterimol/B1: 2.49031	Sterimol/B2: 3.47276	Sterimol/B3: 3.5162
Sterimol/B4: 4.38401	Sterimol/L: 11.7143

Surface and Volume Properties
Accessible surface: 347.682	Positive charged surface: 229.511	Negative charged surface: 118.171	Volume: 153.375
Hydrophobic surface: 283.155	Hydrophilic surface: 64.527

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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Parent related molecule:

MMs00585086
CHEMBRIDGE-ZINC00055212