MMsINC Database Search


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MMsINC code: MMs03494402

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O(C)c1cc2c([nH]cc2C(O)CN)cc1

InChI:

InChI=1/C11H14N2O2/c1-15-7-2-3-10-8(4-7)9(6-13-10)11(14)5-12/h2-4,6,11,13-14H,5,12H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8755 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -1.18754	SlogP: 1.2641	Reactive groups: 0

Topological Properties
Globularity: 0.047559	Sterimol/B1: 2.55787	Sterimol/B2: 2.84829	Sterimol/B3: 2.95749
Sterimol/B4: 6.40531	Sterimol/L: 12.242

Surface and Volume Properties
Accessible surface: 422.284	Positive charged surface: 293.501	Negative charged surface: 123.5	Volume: 200.875
Hydrophobic surface: 259.668	Hydrophilic surface: 162.616

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.