MMsINC Database Search


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MMsINC code: MMs02265277

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

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

InChI:

InChI=1/C15H17N3O3/c1-2-3-6-12(15(20)21)18-14(19)13-9-16-10-7-4-5-8-11(10)17-13/h4-5,7-9,12H,2-3,6H2,1H3,(H,18,19)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.669 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.53839	SlogP: 2.003	Reactive groups: 0

Topological Properties
Globularity: 0.0898061	Sterimol/B1: 2.26768	Sterimol/B2: 2.84562	Sterimol/B3: 4.216
Sterimol/B4: 8.51903	Sterimol/L: 14.7682

Surface and Volume Properties
Accessible surface: 542.083	Positive charged surface: 349.564	Negative charged surface: 192.519	Volume: 272.75
Hydrophobic surface: 356.147	Hydrophilic surface: 185.936

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02265278
NCID-ZINC01615667