MMsINC Database Search


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MMsINC code: MMs02129615

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O(C(=O)C(N)(Cc1c2c([nH]c1)cccc2)C)C

InChI:

InChI=1/C13H16N2O2/c1-13(14,12(16)17-2)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,15H,7,14H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4551 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.13655	SlogP: 1.60077	Reactive groups: 0

Topological Properties
Globularity: 0.0739202	Sterimol/B1: 2.37316	Sterimol/B2: 2.86595	Sterimol/B3: 4.20045
Sterimol/B4: 6.38784	Sterimol/L: 13.5664

Surface and Volume Properties
Accessible surface: 449.358	Positive charged surface: 301.882	Negative charged surface: 145.2	Volume: 230.875
Hydrophobic surface: 331.688	Hydrophilic surface: 117.67

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