MMsINC Database Search


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MMsINC code: MMs00114942

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

OCc1nc2c(n1CC)cccc2

InChI:

InChI=1/C10H12N2O/c1-2-12-9-6-4-3-5-8(9)11-10(12)7-13/h3-6,13H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3406 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.62864	SlogP: 2.0813	Reactive groups: 0

Topological Properties
Globularity: 0.0774482	Sterimol/B1: 2.06683	Sterimol/B2: 2.35944	Sterimol/B3: 3.39368
Sterimol/B4: 6.01561	Sterimol/L: 11.2604

Surface and Volume Properties
Accessible surface: 379.247	Positive charged surface: 251.895	Negative charged surface: 127.352	Volume: 178.125
Hydrophobic surface: 271.582	Hydrophilic surface: 107.665

Pharmacophoric Properties
Hydrogen bond donors: 1	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.