MMsINC Database Search


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MMsINC code: MMs02214167

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O=C(NN)Cc1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6347 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -3.55628	SlogP: 1.37217	Reactive groups: 0

Topological Properties
Globularity: 0.0657215	Sterimol/B1: 2.75398	Sterimol/B2: 3.65967	Sterimol/B3: 4.04077
Sterimol/B4: 4.41615	Sterimol/L: 13.9528

Surface and Volume Properties
Accessible surface: 422.439	Positive charged surface: 249.116	Negative charged surface: 162.252	Volume: 197
Hydrophobic surface: 292.552	Hydrophilic surface: 129.887

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.