MMsINC Database Search


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MMsINC code: MMs00104962

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O1c2c(cccc2)C(NC(C)(C)C)=C(N)C1=O

InChI:

InChI=1/C13H16N2O2/c1-13(2,3)15-11-8-6-4-5-7-9(8)17-12(16)10(11)14/h4-7,15H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.902 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -3.34203	SlogP: 1.621	Reactive groups: 0

Topological Properties
Globularity: 0.0963077	Sterimol/B1: 2.13987	Sterimol/B2: 4.41848	Sterimol/B3: 4.51981
Sterimol/B4: 5.28452	Sterimol/L: 11.9993

Surface and Volume Properties
Accessible surface: 426.357	Positive charged surface: 258.459	Negative charged surface: 167.898	Volume: 224.25
Hydrophobic surface: 279.364	Hydrophilic surface: 146.993

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