MMsINC Database Search


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MMsINC code: MMs02628700

Type: Neutral
Formula: C₁₀H₁₀N₂O₂

SMILES:

O(CC)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C10H10N2O2/c1-2-14-10-11-8-6-4-3-5-7(8)9(13)12-10/h3-6H,2H2,1H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.51548 kcal/mol

Physical Properties
Molecular Weight: 190.202 g/mol	logS: -2.59548	SlogP: 1.454	Reactive groups: 0

Topological Properties
Globularity: 0.0146483	Sterimol/B1: 2.37522	Sterimol/B2: 2.37577	Sterimol/B3: 3.73955
Sterimol/B4: 5.20673	Sterimol/L: 12.7975

Surface and Volume Properties
Accessible surface: 390.351	Positive charged surface: 253.472	Negative charged surface: 136.879	Volume: 179.125
Hydrophobic surface: 271.192	Hydrophilic surface: 119.159

Pharmacophoric Properties
Hydrogen bond donors: 1	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.