MMsINC Database Search


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MMsINC code: MMs03203963

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

Oc1c2NC(=O)C=C(c2ccc1)C

InChI:

InChI=1/C10H9NO2/c1-6-5-9(13)11-10-7(6)3-2-4-8(10)12/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)=34.5787 kcal/mol

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

Topological Properties
Globularity: 0.021249	Sterimol/B1: 2.36661	Sterimol/B2: 2.38231	Sterimol/B3: 3.34969
Sterimol/B4: 6.32318	Sterimol/L: 10.192

Surface and Volume Properties
Accessible surface: 350.967	Positive charged surface: 201.377	Negative charged surface: 149.591	Volume: 164.625
Hydrophobic surface: 235.741	Hydrophilic surface: 115.226

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.