MMsINC Database Search


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MMsINC code: MMs03203324

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

Oc1ccc(cc1)-c1n(cnc1)CC

InChI:

InChI=1/C11H12N2O/c1-2-13-8-12-7-11(13)9-3-5-10(14)6-4-9/h3-8,14H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7832 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.24355	SlogP: 2.542	Reactive groups: 0

Topological Properties
Globularity: 0.105518	Sterimol/B1: 2.16423	Sterimol/B2: 2.57448	Sterimol/B3: 3.92512
Sterimol/B4: 6.40271	Sterimol/L: 11.8779

Surface and Volume Properties
Accessible surface: 391.627	Positive charged surface: 269.245	Negative charged surface: 122.383	Volume: 190.5
Hydrophobic surface: 294.555	Hydrophilic surface: 97.072

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.