MMsINC Database Search


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MMsINC code: MMs02826772

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

OC(CN)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H12N2O/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,10,12-13H,5,11H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1194 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.13716	SlogP: 1.2555	Reactive groups: 0

Topological Properties
Globularity: 0.0615922	Sterimol/B1: 2.5113	Sterimol/B2: 2.81264	Sterimol/B3: 3.01431
Sterimol/B4: 6.00352	Sterimol/L: 11.7351

Surface and Volume Properties
Accessible surface: 379.411	Positive charged surface: 236.99	Negative charged surface: 137.701	Volume: 176.875
Hydrophobic surface: 229.98	Hydrophilic surface: 149.431

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02826773
PUBCHEM-ZINC01852939