MMsINC Database Search


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MMsINC code: MMs03451512

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

Oc1c2NC=CC(=O)c2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4388 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -1.54571	SlogP: 1.5141	Reactive groups: 1

Topological Properties
Globularity: 0.00722447	Sterimol/B1: 2.14417	Sterimol/B2: 2.18902	Sterimol/B3: 3.13882
Sterimol/B4: 5.35764	Sterimol/L: 9.99588

Surface and Volume Properties
Accessible surface: 329.173	Positive charged surface: 180.429	Negative charged surface: 148.744	Volume: 147.75
Hydrophobic surface: 221.948	Hydrophilic surface: 107.225

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.