MMsINC Database Search


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MMsINC code: MMs02824920

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O=C(N)Cc1c2c(ccc1C)cccc2

InChI:

InChI=1/C13H13NO/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13(14)15/h2-7H,8H2,1H3,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.506 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -4.05027	SlogP: 2.17599	Reactive groups: 0

Topological Properties
Globularity: 0.0763946	Sterimol/B1: 2.45597	Sterimol/B2: 2.94907	Sterimol/B3: 3.75422
Sterimol/B4: 6.58203	Sterimol/L: 11.1861

Surface and Volume Properties
Accessible surface: 393.029	Positive charged surface: 231.632	Negative charged surface: 154.008	Volume: 203.25
Hydrophobic surface: 298.455	Hydrophilic surface: 94.574

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.