MMsINC Database Search


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MMsINC code: MMs02395760

Type: Tautomer
Formula: C₁₃H₁₃N₉

SMILES:

n1c(nc2nc(N)c(nc2c1N)C(NN)=N)-c1ccccc1

InChI:

InChI=1/C13H13N9/c14-9-7(11(16)22-17)18-8-10(15)19-12(21-13(8)20-9)6-4-2-1-3-5-6/h1-5H,17H2,(H2,16,22)(H4,14,15,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.584 kcal/mol

Physical Properties
Molecular Weight: 295.31 g/mol	logS: -4.15967	SlogP: 0.03987	Reactive groups: 0

Topological Properties
Globularity: 0.0256298	Sterimol/B1: 3.27892	Sterimol/B2: 3.32434	Sterimol/B3: 4.85582
Sterimol/B4: 4.948	Sterimol/L: 17.0692

Surface and Volume Properties
Accessible surface: 525.725	Positive charged surface: 345.868	Negative charged surface: 175.951	Volume: 263.875
Hydrophobic surface: 186.31	Hydrophilic surface: 339.415

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	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:

MMs02395759
NCID-ZINC04707918