MMsINC Database Search


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MMsINC code: MMs02814515

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

OCc1n(C)c(nc1)-c1ccccc1

InChI:

InChI=1/C11H12N2O/c1-13-10(8-14)7-12-11(13)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9273 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.49271	SlogP: 2.205	Reactive groups: 0

Topological Properties
Globularity: 0.0206648	Sterimol/B1: 1.98379	Sterimol/B2: 2.25207	Sterimol/B3: 2.65157
Sterimol/B4: 5.67921	Sterimol/L: 13.4833

Surface and Volume Properties
Accessible surface: 393.74	Positive charged surface: 277.09	Negative charged surface: 116.651	Volume: 189.75
Hydrophobic surface: 318.951	Hydrophilic surface: 74.789

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.