MMsINC Database Search


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MMsINC code: MMs02327934

Type: Ionized
Formula: C₁₃H₁₀N₅O₂-

SMILES:

O=C([O-])c1ccc(cc1)Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C13H11N5O2/c14-11-10-12(16-6-15-11)18(7-17-10)5-8-1-3-9(4-2-8)13(19)20/h1-4,6-7H,5H2,(H,19,20)(H2,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.78 kcal/mol

Physical Properties
Molecular Weight: 268.256 g/mol	logS: -3.39584	SlogP: 0.0867	Reactive groups: 0

Topological Properties
Globularity: 0.162054	Sterimol/B1: 3.20759	Sterimol/B2: 3.95178	Sterimol/B3: 4.17446
Sterimol/B4: 6.01222	Sterimol/L: 13.5901

Surface and Volume Properties
Accessible surface: 466.374	Positive charged surface: 289.243	Negative charged surface: 177.131	Volume: 237.5
Hydrophobic surface: 216.857	Hydrophilic surface: 249.517

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02327933
NCID-ZINC01697327