MMsINC Database Search


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MMsINC code: MMs03174646

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

O=C1NC(=NC(C)=C1CC(C)C)c1ccccc1

InChI:

InChI=1/C15H18N2O/c1-10(2)9-13-11(3)16-14(17-15(13)18)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9144 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -4.30327	SlogP: 2.8831	Reactive groups: 0

Topological Properties
Globularity: 0.0437322	Sterimol/B1: 2.297	Sterimol/B2: 2.87751	Sterimol/B3: 3.54272
Sterimol/B4: 6.44064	Sterimol/L: 15.1312

Surface and Volume Properties
Accessible surface: 473.784	Positive charged surface: 292.903	Negative charged surface: 180.881	Volume: 249.875
Hydrophobic surface: 377.31	Hydrophilic surface: 96.474

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.