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MMsINC code: MMs02273185

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)=90.3243 kcal/mol

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

Topological Properties
Globularity: 0.0545319	Sterimol/B1: 2.43527	Sterimol/B2: 3.1045	Sterimol/B3: 4.83902
Sterimol/B4: 5.96057	Sterimol/L: 16.336

Surface and Volume Properties
Accessible surface: 522.679	Positive charged surface: 331.448	Negative charged surface: 191.231	Volume: 274
Hydrophobic surface: 331.626	Hydrophilic surface: 191.053

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

MMs02273186
NCID-ZINC01626852