MMsINC Database Search


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MMsINC code: MMs00448503

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

Oc1cc2c(NC(=O)C=C2C)cc1

InChI:

InChI=1/C10H9NO2/c1-6-4-10(13)11-9-3-2-7(12)5-8(6)9/h2-5,12H,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0258 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.18364	SlogP: 1.7476	Reactive groups: 0

Topological Properties
Globularity: 0.0206423	Sterimol/B1: 1.97073	Sterimol/B2: 2.35257	Sterimol/B3: 2.39643
Sterimol/B4: 6.46297	Sterimol/L: 10.0643

Surface and Volume Properties
Accessible surface: 354.085	Positive charged surface: 201.978	Negative charged surface: 152.108	Volume: 164.5
Hydrophobic surface: 229.872	Hydrophilic surface: 124.213

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.