MMsINC Database Search


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MMsINC code: MMs03452542

Type: Ionized
Formula: C₁₂H₁₀N₅O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)\C=N\N=C(N)N

InChI:

InChI=1/C12H11N5O2/c13-12(14)17-15-6-7-5-9(11(18)19)8-3-1-2-4-10(8)16-7/h1-6H,(H,18,19)(H4,13,14,17)/p-1/b15-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4914 kcal/mol

Physical Properties
Molecular Weight: 256.245 g/mol	logS: -2.88953	SlogP: -0.7944	Reactive groups: 0

Topological Properties
Globularity: 0.00520675	Sterimol/B1: 2.36876	Sterimol/B2: 2.85276	Sterimol/B3: 3.49518
Sterimol/B4: 7.10905	Sterimol/L: 14.7899

Surface and Volume Properties
Accessible surface: 476.94	Positive charged surface: 273.733	Negative charged surface: 198.088	Volume: 229.125
Hydrophobic surface: 196.263	Hydrophilic surface: 280.677

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03452541
PUBCHEM-ZINC05935026