MMsINC Database Search


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MMsINC code: MMs02281779

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

O=C=NC1CC1c1ccccc1

InChI:

InChI=1/C10H9NO/c12-7-11-10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6H2/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5583 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -1.54587	SlogP: 1.8783	Reactive groups: 1

Topological Properties
Globularity: 0.138996	Sterimol/B1: 3.16098	Sterimol/B2: 3.52198	Sterimol/B3: 3.54995
Sterimol/B4: 3.87117	Sterimol/L: 11.4981

Surface and Volume Properties
Accessible surface: 367.868	Positive charged surface: 201.14	Negative charged surface: 166.728	Volume: 165.5
Hydrophobic surface: 250.054	Hydrophilic surface: 117.814

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.