MMsINC Database Search


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MMsINC code: MMs00049296

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

OC(Cc1ncncc1)c1ccccc1

InChI:

InChI=1/C12H12N2O/c15-12(10-4-2-1-3-5-10)8-11-6-7-13-9-14-11/h1-7,9,12,15H,8H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1781 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.04105	SlogP: 1.84817	Reactive groups: 0

Topological Properties
Globularity: 0.0514373	Sterimol/B1: 2.66293	Sterimol/B2: 3.57892	Sterimol/B3: 3.70006
Sterimol/B4: 3.85268	Sterimol/L: 13.469

Surface and Volume Properties
Accessible surface: 419.169	Positive charged surface: 270.06	Negative charged surface: 149.109	Volume: 201.625
Hydrophobic surface: 327.004	Hydrophilic surface: 92.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.