MMsINC Database Search


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MMsINC code: MMs03506417

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

Oc1cc2c([nH]cc2C(CN)C)cc1

InChI:

InChI=1/C11H14N2O/c1-7(5-12)10-6-13-11-3-2-8(14)4-9(10)11/h2-4,6-7,13-14H,5,12H2,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4187 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.24099	SlogP: 1.9357	Reactive groups: 0

Topological Properties
Globularity: 0.116637	Sterimol/B1: 2.32648	Sterimol/B2: 4.33132	Sterimol/B3: 4.50565
Sterimol/B4: 4.90208	Sterimol/L: 12.0141

Surface and Volume Properties
Accessible surface: 404.875	Positive charged surface: 272.431	Negative charged surface: 127.885	Volume: 193.75
Hydrophobic surface: 230.143	Hydrophilic surface: 174.732

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

MMs03506418
PUBCHEM-ZINC06036547