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MMsINC code: MMs02273189

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

OC(=O)C(NC(=O)c1nc2c(nc1)cccc2)C(CC)C

InChI:

InChI=1/C15H17N3O3/c1-3-9(2)13(15(20)21)18-14(19)12-8-16-10-6-4-5-7-11(10)17-12/h4-9,13H,3H2,1-2H3,(H,18,19)(H,20,21)/t9-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9264 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.22494	SlogP: 1.8589	Reactive groups: 0

Topological Properties
Globularity: 0.0984093	Sterimol/B1: 2.13716	Sterimol/B2: 2.42518	Sterimol/B3: 4.96814
Sterimol/B4: 6.97467	Sterimol/L: 14.6512

Surface and Volume Properties
Accessible surface: 526.197	Positive charged surface: 325.326	Negative charged surface: 200.871	Volume: 271.75
Hydrophobic surface: 333.666	Hydrophilic surface: 192.531

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02273190
NCID-ZINC01626854