MMsINC Database Search


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MMsINC code: MMs00598891

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

OC1CCN2C1=Nc1c(cccc1)C2=O

InChI:

InChI=1/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4245 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.23353	SlogP: 0.937	Reactive groups: 0

Topological Properties
Globularity: 0.0311487	Sterimol/B1: 2.72243	Sterimol/B2: 2.80873	Sterimol/B3: 3.93863
Sterimol/B4: 4.72686	Sterimol/L: 11.9805

Surface and Volume Properties
Accessible surface: 387.913	Positive charged surface: 248.354	Negative charged surface: 139.559	Volume: 185.5
Hydrophobic surface: 284.933	Hydrophilic surface: 102.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.