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MMsINC code: MMs03168560

Type: Ionized
Formula: C₁₄H₁₆N₅O₃-

SMILES:

O(CCCc1c(nc(nc1N)N)N)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H17N5O3/c15-11-10(12(16)19-14(17)18-11)2-1-7-22-9-5-3-8(4-6-9)13(20)21/h3-6H,1-2,7H2,(H,20,21)(H6,15,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.01397 kcal/mol

Physical Properties
Molecular Weight: 302.314 g/mol	logS: -2.98601	SlogP: -0.40173	Reactive groups: 0

Topological Properties
Globularity: 0.0578293	Sterimol/B1: 2.62529	Sterimol/B2: 4.49601	Sterimol/B3: 4.52543
Sterimol/B4: 4.87706	Sterimol/L: 18.7311

Surface and Volume Properties
Accessible surface: 553.374	Positive charged surface: 348.371	Negative charged surface: 205.003	Volume: 277.625
Hydrophobic surface: 223.666	Hydrophilic surface: 329.708

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03168559
PUBCHEM-ZINC04771690