MMsINC Database Search


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MMsINC code: MMs02109998

Type: Neutral
Formula: C₇H₁₀N₄S

SMILES:

S=C(N\N=C\c1n(ccc1)C)N

InChI:

InChI=1/C7H10N4S/c1-11-4-2-3-6(11)5-9-10-7(8)12/h2-5H,1H3,(H3,8,10,12)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6484 kcal/mol

Physical Properties
Molecular Weight: 182.251 g/mol	logS: -1.06111	SlogP: 0.5514	Reactive groups: 0

Topological Properties
Globularity: 0.0086737	Sterimol/B1: 2.09598	Sterimol/B2: 2.33704	Sterimol/B3: 2.51302
Sterimol/B4: 6.10611	Sterimol/L: 13.1644

Surface and Volume Properties
Accessible surface: 392.308	Positive charged surface: 228.873	Negative charged surface: 163.435	Volume: 172.75
Hydrophobic surface: 183.041	Hydrophilic surface: 209.267

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