MMsINC Database Search


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MMsINC code: MMs02899138

Type: Ionized
Formula: C₁₃H₁₄N₃O₃-

SMILES:

OCCCCNc1ncnc2c1c(ccc2)C(=O)[O-]

InChI:

InChI=1/C13H15N3O3/c17-7-2-1-6-14-12-11-9(13(18)19)4-3-5-10(11)15-8-16-12/h3-5,8,17H,1-2,6-7H2,(H,18,19)(H,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6531 kcal/mol

Physical Properties
Molecular Weight: 260.273 g/mol	logS: -2.67299	SlogP: 0.1777	Reactive groups: 0

Topological Properties
Globularity: 0.0176655	Sterimol/B1: 2.51341	Sterimol/B2: 2.68593	Sterimol/B3: 4.62244
Sterimol/B4: 6.15009	Sterimol/L: 15.6362

Surface and Volume Properties
Accessible surface: 473.434	Positive charged surface: 317.129	Negative charged surface: 151.464	Volume: 239.25
Hydrophobic surface: 282.511	Hydrophilic surface: 190.923

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs02899137
PUBCHEM-ZINC02548268