MMsINC Database Search


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MMsINC code: MMs01655367

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC(CCC)C

InChI:

InChI=1/C15H19N3O2/c1-3-6-11(2)17-14(19)9-18-10-16-13-8-5-4-7-12(13)15(18)20/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6456 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -3.52572	SlogP: 2.107	Reactive groups: 0

Topological Properties
Globularity: 0.0474421	Sterimol/B1: 2.64941	Sterimol/B2: 2.96874	Sterimol/B3: 3.66185
Sterimol/B4: 5.78885	Sterimol/L: 16.8195

Surface and Volume Properties
Accessible surface: 532.094	Positive charged surface: 356.073	Negative charged surface: 176.021	Volume: 274.5
Hydrophobic surface: 387.939	Hydrophilic surface: 144.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.