MMsINC Database Search


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MMsINC code: MMs02427944

Type: Neutral
Formula: C₁₁H₁₁N₅S

SMILES:

S=C(N\N=C/c1nccc2c1cccc2N)N

InChI:

InChI=1/C11H11N5S/c12-9-3-1-2-8-7(9)4-5-14-10(8)6-15-16-11(13)17/h1-6H,12H2,(H3,13,16,17)/b15-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4822 kcal/mol

Physical Properties
Molecular Weight: 245.31 g/mol	logS: -3.0645	SlogP: 0.9841	Reactive groups: 0

Topological Properties
Globularity: 0.00284098	Sterimol/B1: 2.35031	Sterimol/B2: 2.49481	Sterimol/B3: 2.74221
Sterimol/B4: 6.57354	Sterimol/L: 14.0303

Surface and Volume Properties
Accessible surface: 447.05	Positive charged surface: 261.767	Negative charged surface: 175.202	Volume: 222
Hydrophobic surface: 203.095	Hydrophilic surface: 243.955

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