MMsINC Database Search


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MMsINC code: MMs02011228

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C(C(=O)NC)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C13H14N2O2/c1-8-11(12(16)13(17)14-2)9-6-4-5-7-10(9)15(8)3/h4-7H,1-3H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4068 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.35966	SlogP: 1.77462	Reactive groups: 0

Topological Properties
Globularity: 0.0737323	Sterimol/B1: 2.17049	Sterimol/B2: 3.35186	Sterimol/B3: 3.51744
Sterimol/B4: 8.42284	Sterimol/L: 12.9072

Surface and Volume Properties
Accessible surface: 459.911	Positive charged surface: 298.646	Negative charged surface: 157.113	Volume: 226.625
Hydrophobic surface: 375.407	Hydrophilic surface: 84.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.