MMsINC Database Search


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MMsINC code: MMs00597881

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(NC(C)(C)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C14H16N2O/c1-14(2,3)16-13(17)12-9-8-10-6-4-5-7-11(10)15-12/h4-9H,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7212 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -3.2541	SlogP: 2.7631	Reactive groups: 0

Topological Properties
Globularity: 0.0498911	Sterimol/B1: 2.3751	Sterimol/B2: 3.9492	Sterimol/B3: 4.70643
Sterimol/B4: 4.87414	Sterimol/L: 14.06

Surface and Volume Properties
Accessible surface: 462.339	Positive charged surface: 276.233	Negative charged surface: 180.57	Volume: 233.875
Hydrophobic surface: 359.156	Hydrophilic surface: 103.183

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.