MMsINC Database Search


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MMsINC code: MMs00490965

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CCN

InChI:

InChI=1/C11H12N2O2/c12-6-5-8-7-3-1-2-4-9(7)13-10(8)11(14)15/h1-4,13H,5-6,12H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7439 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -1.52349	SlogP: 1.36727	Reactive groups: 0

Topological Properties
Globularity: 0.0601016	Sterimol/B1: 2.45653	Sterimol/B2: 2.65245	Sterimol/B3: 2.8388
Sterimol/B4: 7.21181	Sterimol/L: 11.6218

Surface and Volume Properties
Accessible surface: 405.466	Positive charged surface: 259.007	Negative charged surface: 142.306	Volume: 194.125
Hydrophobic surface: 224.678	Hydrophilic surface: 180.788

Pharmacophoric Properties
Hydrogen bond donors: 4	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.