MMsINC Database Search


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MMsINC code: MMs00491658

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O(C(=O)Cc1[nH]c2c(n1)cccc2)CC

InChI:

InChI=1/C11H12N2O2/c1-2-15-11(14)7-10-12-8-5-3-4-6-9(8)13-10/h3-6H,2,7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.35 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -2.40681	SlogP: 1.66847	Reactive groups: 1

Topological Properties
Globularity: 0.0351263	Sterimol/B1: 2.80046	Sterimol/B2: 3.61002	Sterimol/B3: 3.79068
Sterimol/B4: 3.94964	Sterimol/L: 14.9818

Surface and Volume Properties
Accessible surface: 436.651	Positive charged surface: 290.323	Negative charged surface: 146.327	Volume: 197.875
Hydrophobic surface: 332.73	Hydrophilic surface: 103.921

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.