MMsINC Database Search


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MMsINC code: MMs02381848

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

Oc1c(cc(N=O)cc1C)C

InChI:

InChI=1/C8H9NO2/c1-5-3-7(9-11)4-6(2)8(5)10/h3-4,10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4953 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.80081	SlogP: 2.40694	Reactive groups: 0

Topological Properties
Globularity: 0.048368	Sterimol/B1: 2.50469	Sterimol/B2: 2.52749	Sterimol/B3: 3.61654
Sterimol/B4: 5.55029	Sterimol/L: 9.33006

Surface and Volume Properties
Accessible surface: 332.978	Positive charged surface: 174.406	Negative charged surface: 158.573	Volume: 146.375
Hydrophobic surface: 287.855	Hydrophilic surface: 45.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.