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MMsINC code: MMs02216682

Type: Ionized
Formula: C₁₅H₁₄N₇O₂-

SMILES:

O=C([O-])c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1

InChI:

InChI=1/C15H15N7O2/c1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13/h2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5263 kcal/mol

Physical Properties
Molecular Weight: 324.324 g/mol	logS: -3.25684	SlogP: -0.1495	Reactive groups: 0

Topological Properties
Globularity: 0.0579401	Sterimol/B1: 2.37902	Sterimol/B2: 2.4783	Sterimol/B3: 4.4793
Sterimol/B4: 6.17736	Sterimol/L: 17.925

Surface and Volume Properties
Accessible surface: 552.004	Positive charged surface: 358.732	Negative charged surface: 193.272	Volume: 291.125
Hydrophobic surface: 228.441	Hydrophilic surface: 323.563

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02216681
NCID-ZINC00404265