MMsINC Database Search


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MMsINC code: MMs02427220

Type: Neutral
Formula: C₁₂H₁₄N₆O₂S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(N=NN(C)C)cc1

InChI:

InChI=1/C12H14N6O2S/c1-18(2)17-15-10-4-6-11(7-5-10)21(19,20)16-12-13-8-3-9-14-12/h3-9H,1-2H3,(H,13,14,16)/b17-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.713 kcal/mol

Physical Properties
Molecular Weight: 306.35 g/mol	logS: -2.39313	SlogP: 1.8377	Reactive groups: 0

Topological Properties
Globularity: 0.0629736	Sterimol/B1: 2.46439	Sterimol/B2: 4.91196	Sterimol/B3: 4.94015
Sterimol/B4: 5.62155	Sterimol/L: 15.0409

Surface and Volume Properties
Accessible surface: 531.984	Positive charged surface: 366.679	Negative charged surface: 165.305	Volume: 267.625
Hydrophobic surface: 419.457	Hydrophilic surface: 112.527

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.