MMsINC Database Search


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MMsINC code: MMs02262065

Type: Neutral
Formula: C₉H₉NO

SMILES:

O=CN\C=C\c1ccccc1

InChI:

InChI=1/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-8H,(H,10,11)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1648 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -1.69986	SlogP: 1.4033	Reactive groups: 0

Topological Properties
Globularity: 8.47611e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09883	Sterimol/B3: 3.45129
Sterimol/B4: 4.37017	Sterimol/L: 12.3595

Surface and Volume Properties
Accessible surface: 351.331	Positive charged surface: 195.204	Negative charged surface: 156.126	Volume: 153.75
Hydrophobic surface: 263.037	Hydrophilic surface: 88.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.