MMsINC Database Search


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MMsINC code: MMs02191031

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

O=C1N(O)c2c(C=C1)cccc2

InChI:

InChI=1/C9H7NO2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.355 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -2.01858	SlogP: 1.4356	Reactive groups: 0

Topological Properties
Globularity: 1.53096e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09888	Sterimol/B3: 3.99868
Sterimol/B4: 4.46857	Sterimol/L: 10.3626

Surface and Volume Properties
Accessible surface: 328.246	Positive charged surface: 166.446	Negative charged surface: 161.8	Volume: 150.25
Hydrophobic surface: 240.202	Hydrophilic surface: 88.044

Pharmacophoric Properties
Hydrogen bond donors: 1	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.