MMsINC Database Search


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MMsINC code: MMs03948480

Type: Ionized
Formula: C₁₁H₁₁N₆O₂-

SMILES:

O=C([O-])c1cc(N\N=C/2\C(=N)N(NC\2=N)C)ccc1

InChI:

InChI=1/C11H12N6O2/c1-17-10(13)8(9(12)16-17)15-14-7-4-2-3-6(5-7)11(18)19/h2-5,13-14H,1H3,(H2,12,16)(H,18,19)/p-1/b13-10-,15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6104 kcal/mol

Physical Properties
Molecular Weight: 259.249 g/mol	logS: -2.66909	SlogP: -0.77746	Reactive groups: 0

Topological Properties
Globularity: 0.00406609	Sterimol/B1: 2.37239	Sterimol/B2: 2.37382	Sterimol/B3: 3.51571
Sterimol/B4: 6.31191	Sterimol/L: 15.122

Surface and Volume Properties
Accessible surface: 469.576	Positive charged surface: 268.069	Negative charged surface: 201.507	Volume: 231.5
Hydrophobic surface: 222.2	Hydrophilic surface: 247.376

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Parent related molecule:

MMs03948478
TOSLAB-ZINC03971412