MMsINC Database Search


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MMsINC code: MMs01731550

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C/1c2c(N\C\1=C\N(C)C)cccc2

InChI:

InChI=1/C11H12N2O/c1-13(2)7-10-11(14)8-5-3-4-6-9(8)12-10/h3-7,12H,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.255 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -1.8711	SlogP: 1.6978	Reactive groups: 1

Topological Properties
Globularity: 0.0303574	Sterimol/B1: 2.22607	Sterimol/B2: 2.69805	Sterimol/B3: 3.13678
Sterimol/B4: 5.0385	Sterimol/L: 12.8058

Surface and Volume Properties
Accessible surface: 396.006	Positive charged surface: 285.868	Negative charged surface: 110.138	Volume: 187.75
Hydrophobic surface: 348.354	Hydrophilic surface: 47.652

Pharmacophoric Properties
Hydrogen bond donors: 1	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.