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MMsINC code: MMs00637241

Type: Ionized
Formula: C₁₉H₁₃N₄O₄-

SMILES:

O(C(=O)c1c2nc3c(nc2n(c1N)-c1cc(ccc1)C(=O)[O-])cccc3)C

InChI:

InChI=1/C19H14N4O4/c1-27-19(26)14-15-17(22-13-8-3-2-7-12(13)21-15)23(16(14)20)11-6-4-5-10(9-11)18(24)25/h2-9H,20H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.796 kcal/mol

Physical Properties
Molecular Weight: 361.337 g/mol	logS: -5.01399	SlogP: 1.306	Reactive groups: 0

Topological Properties
Globularity: 0.0358322	Sterimol/B1: 2.15761	Sterimol/B2: 3.10799	Sterimol/B3: 3.15931
Sterimol/B4: 10.7811	Sterimol/L: 15.356

Surface and Volume Properties
Accessible surface: 592.18	Positive charged surface: 334.627	Negative charged surface: 257.553	Volume: 318.875
Hydrophobic surface: 394.98	Hydrophilic surface: 197.2

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

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Parent related molecule:

MMs00637240
CHEMBRIDGE-ZINC00636264