MMsINC Database Search


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MMsINC code: MMs02995520

Type: Neutral
Formula: C₉H₉NO

SMILES:

O=C\C(=C\c1ncccc1)\C

InChI:

InChI=1/C9H9NO/c1-8(7-11)6-9-4-2-3-5-10-9/h2-7H,1H3/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4724 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -0.80854	SlogP: 1.6838	Reactive groups: 1

Topological Properties
Globularity: 0.0129748	Sterimol/B1: 2.07153	Sterimol/B2: 2.49089	Sterimol/B3: 3.4844
Sterimol/B4: 4.40488	Sterimol/L: 10.9903

Surface and Volume Properties
Accessible surface: 340.199	Positive charged surface: 212.898	Negative charged surface: 127.301	Volume: 150
Hydrophobic surface: 273.318	Hydrophilic surface: 66.881

Pharmacophoric Properties
Hydrogen bond donors: 0	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.