MMsINC Database Search


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MMsINC code: MMs02654599

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C)CC(=O)NC(CC)C

InChI:

InChI=1/C15H19N3O2/c1-4-11(3)16-14(19)9-13-17-15(20-18-13)12-8-6-5-7-10(12)2/h5-8,11H,4,9H2,1-3H3,(H,16,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1423 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -4.72144	SlogP: 2.50219	Reactive groups: 0

Topological Properties
Globularity: 0.0440977	Sterimol/B1: 2.6966	Sterimol/B2: 2.95267	Sterimol/B3: 3.97643
Sterimol/B4: 5.98382	Sterimol/L: 16.8313

Surface and Volume Properties
Accessible surface: 542.244	Positive charged surface: 347.535	Negative charged surface: 194.709	Volume: 272.5
Hydrophobic surface: 413.236	Hydrophilic surface: 129.008

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.