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MMsINC code: MMs02819915

Type: Ionized
Formula: C₁₄H₁₄N₇O₂-

SMILES:

O=C([O-])c1ccc(NCCc2[nH]c3nc(nc(N)c3n2)N)cc1

InChI:

InChI=1/C14H15N7O2/c15-11-10-12(21-14(16)20-11)19-9(18-10)5-6-17-8-3-1-7(2-4-8)13(22)23/h1-4,17H,5-6H2,(H,22,23)(H5,15,16,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3903 kcal/mol

Physical Properties
Molecular Weight: 312.313 g/mol	logS: -3.5142	SlogP: -0.46463	Reactive groups: 0

Topological Properties
Globularity: 0.00398684	Sterimol/B1: 2.37192	Sterimol/B2: 2.37396	Sterimol/B3: 3.24731
Sterimol/B4: 5.62732	Sterimol/L: 19.3104

Surface and Volume Properties
Accessible surface: 560.564	Positive charged surface: 369.345	Negative charged surface: 191.219	Volume: 279.375
Hydrophobic surface: 225.782	Hydrophilic surface: 334.782

Pharmacophoric Properties
Hydrogen bond donors: 6	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:

MMs02819914
PUBCHEM-ZINC01750026