MMsINC Database Search


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MMsINC code: MMs00456949

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

OC(=O)C1NC(C2Nc3c(C2C1)cccc3)C

InChI:

InChI=1/C13H16N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,9,11-12,14-15H,6H2,1H3,(H,16,17)/t7-,9-,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1824 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -1.68037	SlogP: 1.3993	Reactive groups: 0

Topological Properties
Globularity: 0.165633	Sterimol/B1: 2.23948	Sterimol/B2: 2.38274	Sterimol/B3: 4.29999
Sterimol/B4: 7.93451	Sterimol/L: 11.8543

Surface and Volume Properties
Accessible surface: 432.279	Positive charged surface: 282.772	Negative charged surface: 149.506	Volume: 224
Hydrophobic surface: 281.025	Hydrophilic surface: 151.254

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.