MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02899165

Type: Ionized
Formula: C₁₅H₁₈N₃O₃-

SMILES:

O(C(C)C)CCCNc1ncnc2c1ccc(c2)C(=O)[O-]

InChI:

InChI=1/C15H19N3O3/c1-10(2)21-7-3-6-16-14-12-5-4-11(15(19)20)8-13(12)17-9-18-14/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,20)(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0471 kcal/mol

Physical Properties
Molecular Weight: 288.327 g/mol	logS: -3.47082	SlogP: 1.2203	Reactive groups: 0

Topological Properties
Globularity: 0.0245285	Sterimol/B1: 2.20386	Sterimol/B2: 4.39237	Sterimol/B3: 4.87031
Sterimol/B4: 5.17318	Sterimol/L: 18.6932

Surface and Volume Properties
Accessible surface: 562.263	Positive charged surface: 368.121	Negative charged surface: 189.489	Volume: 278.75
Hydrophobic surface: 343.929	Hydrophilic surface: 218.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02899164
PUBCHEM-ZINC02548305