MMsINC Database Search


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MMsINC code: MMs00010392

Type: Neutral
Formula: C₉H₉NO

SMILES:

O=C(N)\C=C\c1ccccc1

InChI:

InChI=1/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6643 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -2.14282	SlogP: 1.1851	Reactive groups: 1

Topological Properties
Globularity: 9.96098e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.0988	Sterimol/B3: 3.46312
Sterimol/B4: 4.34564	Sterimol/L: 12.1669

Surface and Volume Properties
Accessible surface: 348.844	Positive charged surface: 185.534	Negative charged surface: 163.311	Volume: 152.125
Hydrophobic surface: 239.413	Hydrophilic surface: 109.431

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.