MMsINC Database Search


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MMsINC code: MMs02818025

Type: Neutral
Formula: C₈H₁₀N₄S

SMILES:

S=C1N(C=Nc2nc[nH]c12)C(C)C

InChI:

InChI=1/C8H10N4S/c1-5(2)12-4-11-7-6(8(12)13)9-3-10-7/h3-5H,1-2H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4786 kcal/mol

Physical Properties
Molecular Weight: 194.262 g/mol	logS: -2.95784	SlogP: 1.469	Reactive groups: 0

Topological Properties
Globularity: 0.121473	Sterimol/B1: 2.37353	Sterimol/B2: 3.8051	Sterimol/B3: 4.83141
Sterimol/B4: 4.87497	Sterimol/L: 11.6481

Surface and Volume Properties
Accessible surface: 370.964	Positive charged surface: 227.79	Negative charged surface: 143.174	Volume: 176.75
Hydrophobic surface: 171.358	Hydrophilic surface: 199.606

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.