MMsINC Database Search


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MMsINC code: MMs00066996

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)C

InChI:

InChI=1/C11H10N2O/c1-8(14)13-11-6-2-5-10-9(11)4-3-7-12-10/h2-7H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9709 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -2.18287	SlogP: 2.1932	Reactive groups: 0

Topological Properties
Globularity: 0.0215308	Sterimol/B1: 2.33432	Sterimol/B2: 2.52378	Sterimol/B3: 3.87549
Sterimol/B4: 5.94591	Sterimol/L: 12.0669

Surface and Volume Properties
Accessible surface: 381.567	Positive charged surface: 232.212	Negative charged surface: 143.516	Volume: 182.125
Hydrophobic surface: 316.353	Hydrophilic surface: 65.214

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.