MMsINC Database Search


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MMsINC code: MMs00932716

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

Oc1c2NC(=O)C=Cc2ccc1

InChI:

InChI=1/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8711 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -1.85324	SlogP: 1.3575	Reactive groups: 0

Topological Properties
Globularity: 0.00723889	Sterimol/B1: 2.17225	Sterimol/B2: 2.1891	Sterimol/B3: 3.09229
Sterimol/B4: 5.35119	Sterimol/L: 9.93763

Surface and Volume Properties
Accessible surface: 328.32	Positive charged surface: 180.63	Negative charged surface: 147.69	Volume: 147.875
Hydrophobic surface: 213.034	Hydrophilic surface: 115.286

Pharmacophoric Properties
Hydrogen bond donors: 2	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.