MMsINC Database Search


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MMsINC code: MMs02252301

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C(N(C)C)c1[nH]c2c(c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5168 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -1.86784	SlogP: 1.8697	Reactive groups: 0

Topological Properties
Globularity: 0.0158951	Sterimol/B1: 2.46357	Sterimol/B2: 2.53423	Sterimol/B3: 3.817
Sterimol/B4: 4.30213	Sterimol/L: 12.92

Surface and Volume Properties
Accessible surface: 394.475	Positive charged surface: 256.952	Negative charged surface: 132.488	Volume: 189.375
Hydrophobic surface: 346.693	Hydrophilic surface: 47.782

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.