MMsINC Database Search


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MMsINC code: MMs02009373

Type: Neutral
Formula: C₈H₁₀N₄S

SMILES:

S(C(N\N=C\c1ncccc1)=N)C

InChI:

InChI=1/C8H10N4S/c1-13-8(9)12-11-6-7-4-2-3-5-10-7/h2-6H,1H3,(H2,9,12)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8285 kcal/mol

Physical Properties
Molecular Weight: 194.262 g/mol	logS: -1.91363	SlogP: 1.30287	Reactive groups: 0

Topological Properties
Globularity: 0.00486001	Sterimol/B1: 2.37444	Sterimol/B2: 2.37556	Sterimol/B3: 3.91551
Sterimol/B4: 3.94289	Sterimol/L: 14.81

Surface and Volume Properties
Accessible surface: 417.898	Positive charged surface: 248.945	Negative charged surface: 168.953	Volume: 187
Hydrophobic surface: 258.318	Hydrophilic surface: 159.58

Pharmacophoric Properties
Hydrogen bond donors: 2	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.