MMsINC Database Search


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MMsINC code: MMs01376686

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(NC(CC)(C)C)\C=C\c1nc2c(nc1)cccc2

InChI:

InChI=1/C16H19N3O/c1-4-16(2,3)19-15(20)10-9-12-11-17-13-7-5-6-8-14(13)18-12/h5-11H,4H2,1-3H3,(H,19,20)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8902 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -2.67235	SlogP: 2.9478	Reactive groups: 0

Topological Properties
Globularity: 0.0274206	Sterimol/B1: 3.36231	Sterimol/B2: 3.62339	Sterimol/B3: 3.62492
Sterimol/B4: 5.77014	Sterimol/L: 17.424

Surface and Volume Properties
Accessible surface: 535.593	Positive charged surface: 339.977	Negative charged surface: 195.616	Volume: 277.375
Hydrophobic surface: 405.054	Hydrophilic surface: 130.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.