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MMsINC code: MMs02222161

Type: Ionized
Formula: C₁₄H₁₂N₇O₂-

SMILES:

O=C([O-])c1ccc(NCc2nc3c(nc(nc3N)N)nc2)cc1

InChI:

InChI=1/C14H13N7O2/c15-11-10-12(21-14(16)20-11)18-6-9(19-10)5-17-8-3-1-7(2-4-8)13(22)23/h1-4,6,17H,5H2,(H,22,23)(H4,15,16,18,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3619 kcal/mol

Physical Properties
Molecular Weight: 310.297 g/mol	logS: -3.12589	SlogP: -0.1738	Reactive groups: 0

Topological Properties
Globularity: 0.0544202	Sterimol/B1: 2.42288	Sterimol/B2: 3.3082	Sterimol/B3: 4.44233
Sterimol/B4: 4.88519	Sterimol/L: 17.9164

Surface and Volume Properties
Accessible surface: 542.653	Positive charged surface: 337.876	Negative charged surface: 204.777	Volume: 270.5
Hydrophobic surface: 203.989	Hydrophilic surface: 338.664

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02222160
NCID-ZINC01559380