MMsINC Database Search


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MMsINC code: MMs02213644

Type: Neutral
Formula: C₁₁H₉NO₂

SMILES:

Oc1c2ncccc2c(cc1)C(=O)C

InChI:

InChI=1/C11H9NO2/c1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11/h2-6,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7535 kcal/mol

Physical Properties
Molecular Weight: 187.198 g/mol	logS: -1.92374	SlogP: 2.143	Reactive groups: 0

Topological Properties
Globularity: 0.0176106	Sterimol/B1: 2.33423	Sterimol/B2: 2.40996	Sterimol/B3: 4.02529
Sterimol/B4: 5.39745	Sterimol/L: 11.2219

Surface and Volume Properties
Accessible surface: 367.847	Positive charged surface: 227.436	Negative charged surface: 134.299	Volume: 175.75
Hydrophobic surface: 269.754	Hydrophilic surface: 98.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.