MMsINC Database Search


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MMsINC code: MMs03364709

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O(C)c1c2c([nH]cc2CCN)ccc1

InChI:

InChI=1/C11H14N2O/c1-14-10-4-2-3-9-11(10)8(5-6-12)7-13-9/h2-4,7,13H,5-6,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.153 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.45155	SlogP: 1.67767	Reactive groups: 0

Topological Properties
Globularity: 0.0721395	Sterimol/B1: 2.26895	Sterimol/B2: 2.49908	Sterimol/B3: 2.9717
Sterimol/B4: 8.11312	Sterimol/L: 11.6755

Surface and Volume Properties
Accessible surface: 409.967	Positive charged surface: 307.118	Negative charged surface: 97.7208	Volume: 194.375
Hydrophobic surface: 296.304	Hydrophilic surface: 113.663

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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Ions/Tautomers related molecules

MMs03364710
PUBCHEM-ZINC05734222