MMsINC Database Search


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MMsINC code: MMs00548169

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O(Cc1ncccc1)c1ccccc1N

InChI:

InChI=1/C12H12N2O/c13-11-6-1-2-7-12(11)15-9-10-5-3-4-8-14-10/h1-8H,9,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0524 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -1.81882	SlogP: 2.5092	Reactive groups: 0

Topological Properties
Globularity: 0.00556405	Sterimol/B1: 2.37318	Sterimol/B2: 2.37692	Sterimol/B3: 3.55931
Sterimol/B4: 4.90555	Sterimol/L: 14.0501

Surface and Volume Properties
Accessible surface: 421.111	Positive charged surface: 268.613	Negative charged surface: 152.498	Volume: 199.75
Hydrophobic surface: 350.643	Hydrophilic surface: 70.468

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.