MMsINC Database Search


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MMsINC code: MMs00598890

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5132 kcal/mol

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

Topological Properties
Globularity: 0.044719	Sterimol/B1: 2.87014	Sterimol/B2: 3.04326	Sterimol/B3: 3.89087
Sterimol/B4: 4.56032	Sterimol/L: 11.9821

Surface and Volume Properties
Accessible surface: 386.565	Positive charged surface: 246.548	Negative charged surface: 140.017	Volume: 185
Hydrophobic surface: 283.602	Hydrophilic surface: 102.963

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.