MMsINC Database Search


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MMsINC code: MMs03241782

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O(c1ccccc1N)c1ccncc1

InChI:

InChI=1/C11H10N2O/c12-10-3-1-2-4-11(10)14-9-5-7-13-8-6-9/h1-8H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6995 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -1.63033	SlogP: 2.4561	Reactive groups: 0

Topological Properties
Globularity: 0.124049	Sterimol/B1: 3.007	Sterimol/B2: 3.09227	Sterimol/B3: 3.93038
Sterimol/B4: 5.49646	Sterimol/L: 11.568

Surface and Volume Properties
Accessible surface: 385.004	Positive charged surface: 269.166	Negative charged surface: 115.839	Volume: 183.25
Hydrophobic surface: 310.092	Hydrophilic surface: 74.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.