MMsINC Database Search


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MMsINC code: MMs03207741

Type: Neutral
Formula: C₉H₉NO

SMILES:

O=C(\C=C\C)c1cccnc1

InChI:

InChI=1/C9H9NO/c1-2-4-9(11)8-5-3-6-10-7-8/h2-7H,1H3/b4-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2294 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -1.25828	SlogP: 1.8404	Reactive groups: 1

Topological Properties
Globularity: 0.00934693	Sterimol/B1: 2.37486	Sterimol/B2: 2.37562	Sterimol/B3: 3.17662
Sterimol/B4: 4.16762	Sterimol/L: 12.267

Surface and Volume Properties
Accessible surface: 350.739	Positive charged surface: 221.593	Negative charged surface: 129.146	Volume: 155
Hydrophobic surface: 282.796	Hydrophilic surface: 67.943

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.