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MMsINC code: MMs02420636

Type: Ionized
Formula: C₁₅H₁₁N₆O₄-

SMILES:

O=C1NC(=Nc2ncc(nc12)CN(C=O)c1ccc(cc1)C(=O)[O-])N

InChI:

InChI=1/C15H12N6O4/c16-15-19-12-11(13(23)20-15)18-9(5-17-12)6-21(7-22)10-3-1-8(2-4-10)14(24)25/h1-5,7H,6H2,(H,24,25)(H3,16,17,19,20,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6122 kcal/mol

Physical Properties
Molecular Weight: 339.291 g/mol	logS: -2.22961	SlogP: -1.0409	Reactive groups: 0

Topological Properties
Globularity: 0.115266	Sterimol/B1: 2.36693	Sterimol/B2: 5.01452	Sterimol/B3: 5.18301
Sterimol/B4: 6.90422	Sterimol/L: 14.4274

Surface and Volume Properties
Accessible surface: 539.604	Positive charged surface: 304.92	Negative charged surface: 234.685	Volume: 287.5
Hydrophobic surface: 183.255	Hydrophilic surface: 356.349

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs02420635
NCID-ZINC04963985