MMsINC Database Search


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MMsINC code: MMs02430218

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O\N=C(\C)/c1nc2c(cc1)cccc2

InChI:

InChI=1/C11H10N2O/c1-8(13-14)10-7-6-9-4-2-3-5-11(9)12-10/h2-7,14H,1H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1744 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -2.25383	SlogP: 2.433	Reactive groups: 0

Topological Properties
Globularity: 0.00751702	Sterimol/B1: 2.09835	Sterimol/B2: 2.51212	Sterimol/B3: 2.54781
Sterimol/B4: 5.92417	Sterimol/L: 13.0452

Surface and Volume Properties
Accessible surface: 391.697	Positive charged surface: 226.315	Negative charged surface: 160.072	Volume: 184
Hydrophobic surface: 297.711	Hydrophilic surface: 93.986

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.