MMsINC Database Search


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MMsINC code: MMs03414550

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O(C)c1cccnc1CNC1=CC(CC)=C(NC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2599 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -2.07422	SlogP: 2.1439	Reactive groups: 0

Topological Properties
Globularity: 0.11174	Sterimol/B1: 2.10785	Sterimol/B2: 3.1086	Sterimol/B3: 4.72741
Sterimol/B4: 5.85004	Sterimol/L: 14.8003

Surface and Volume Properties
Accessible surface: 529.303	Positive charged surface: 388.787	Negative charged surface: 140.516	Volume: 270.5
Hydrophobic surface: 418.163	Hydrophilic surface: 111.14

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.