MMsINC Database Search


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MMsINC code: MMs02365805

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

Oc1cc(-c2ccc(N)cc2)c(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6318 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.89107	SlogP: 2.2236	Reactive groups: 0

Topological Properties
Globularity: 0.0480473	Sterimol/B1: 2.10341	Sterimol/B2: 2.91314	Sterimol/B3: 3.41812
Sterimol/B4: 5.55357	Sterimol/L: 12.9264

Surface and Volume Properties
Accessible surface: 408.863	Positive charged surface: 259.174	Negative charged surface: 144.97	Volume: 197.75
Hydrophobic surface: 252.713	Hydrophilic surface: 156.15

Pharmacophoric Properties
Hydrogen bond donors: 3	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.