MMsINC Database Search


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MMsINC code: MMs02324176

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

Oc1c2c(ccc1)C(=O)NC=C2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9352 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -1.56403	SlogP: 1.1063	Reactive groups: 0

Topological Properties
Globularity: 0.00723039	Sterimol/B1: 2.14445	Sterimol/B2: 2.18798	Sterimol/B3: 3.14937
Sterimol/B4: 5.35712	Sterimol/L: 9.66901

Surface and Volume Properties
Accessible surface: 328.004	Positive charged surface: 183.369	Negative charged surface: 144.635	Volume: 148.125
Hydrophobic surface: 209.807	Hydrophilic surface: 118.197

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.