MMsINC Database Search


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MMsINC code: MMs02265168

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

Oc1ccc(\N=C\c2[nH]ccc2)cc1

InChI:

InChI=1/C11H10N2O/c14-11-5-3-9(4-6-11)13-8-10-2-1-7-12-10/h1-8,12,14H/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.176 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -1.54381	SlogP: 2.4709	Reactive groups: 0

Topological Properties
Globularity: 0.0234244	Sterimol/B1: 2.408	Sterimol/B2: 2.74854	Sterimol/B3: 3.19593
Sterimol/B4: 4.17348	Sterimol/L: 14.1894

Surface and Volume Properties
Accessible surface: 409.954	Positive charged surface: 236.956	Negative charged surface: 172.998	Volume: 185.625
Hydrophobic surface: 282.654	Hydrophilic surface: 127.3

Pharmacophoric Properties
Hydrogen bond donors: 2	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.