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MMsINC code: MMs02389592

Type: Ionized
Formula: C₁₄H₁₃N₄O₂-

SMILES:

O=C([O-])c1ccc(N=Nc2cc(C)c(N)cc2N)cc1

InChI:

InChI=1/C14H14N4O2/c1-8-6-13(12(16)7-11(8)15)18-17-10-4-2-9(3-5-10)14(19)20/h2-7H,15-16H2,1H3,(H,19,20)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9175 kcal/mol

Physical Properties
Molecular Weight: 269.284 g/mol	logS: -3.10976	SlogP: 1.93832	Reactive groups: 0

Topological Properties
Globularity: 0.048143	Sterimol/B1: 2.26385	Sterimol/B2: 3.31016	Sterimol/B3: 3.63127
Sterimol/B4: 7.27195	Sterimol/L: 16.3674

Surface and Volume Properties
Accessible surface: 504.817	Positive charged surface: 285.631	Negative charged surface: 219.186	Volume: 252.25
Hydrophobic surface: 305.8	Hydrophilic surface: 199.017

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

MMs02389591
NCID-ZINC04523116