MMsINC Database Search


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MMsINC code: MMs00427633

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

o1nc(nc1C(NC(=O)CCC)C)-c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2499 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -4.85534	SlogP: 3.11782	Reactive groups: 0

Topological Properties
Globularity: 0.0742595	Sterimol/B1: 2.63683	Sterimol/B2: 3.30878	Sterimol/B3: 5.1043
Sterimol/B4: 5.33239	Sterimol/L: 17.8946

Surface and Volume Properties
Accessible surface: 546.829	Positive charged surface: 349.77	Negative charged surface: 197.06	Volume: 272.25
Hydrophobic surface: 426.734	Hydrophilic surface: 120.095

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.