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MMsINC code: MMs03524017

Type: Ionized
Formula: C₁₈H₁₅N₄O₃-

SMILES:

Oc1n(nc(C)c1N=Nc1ccccc1C(=O)[O-])-c1ccc(cc1)C

InChI:

InChI=1/C18H16N4O3/c1-11-7-9-13(10-8-11)22-17(23)16(12(2)21-22)20-19-15-6-4-3-5-14(15)18(24)25/h3-10,23H,1-2H3,(H,24,25)/p-1/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.613 kcal/mol

Physical Properties
Molecular Weight: 335.343 g/mol	logS: -4.39806	SlogP: 2.97364	Reactive groups: 0

Topological Properties
Globularity: 0.0103367	Sterimol/B1: 2.51033	Sterimol/B2: 3.02498	Sterimol/B3: 4.37084
Sterimol/B4: 7.02093	Sterimol/L: 18.0827

Surface and Volume Properties
Accessible surface: 576.819	Positive charged surface: 293.092	Negative charged surface: 283.728	Volume: 309
Hydrophobic surface: 493.528	Hydrophilic surface: 83.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs03524016
PUBCHEM-ZINC06071175