MMsINC Database Search


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MMsINC code: MMs00594164

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O=C1NC(Cc2c1[nH]c1c2cccc1)C

InChI:

InChI=1/C12H12N2O/c1-7-6-9-8-4-2-3-5-10(8)14-11(9)12(15)13-7/h2-5,7,14H,6H2,1H3,(H,13,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9784 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.48491	SlogP: 1.84227	Reactive groups: 0

Topological Properties
Globularity: 0.0958852	Sterimol/B1: 1.969	Sterimol/B2: 3.07262	Sterimol/B3: 4.67574
Sterimol/B4: 5.49991	Sterimol/L: 11.4441

Surface and Volume Properties
Accessible surface: 396.127	Positive charged surface: 245.22	Negative charged surface: 145.885	Volume: 194.875
Hydrophobic surface: 273.759	Hydrophilic surface: 122.368

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.