MMsINC Database Search


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MMsINC code: MMs02814441

Type: Neutral
Formula: C₇H₁₀N₄S

SMILES:

S=C(NC)NNc1ncccc1

InChI:

InChI=1/C7H10N4S/c1-8-7(12)11-10-6-4-2-3-5-9-6/h2-5H,1H3,(H,9,10)(H2,8,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4081 kcal/mol

Physical Properties
Molecular Weight: 182.251 g/mol	logS: -1.21367	SlogP: 0.5024	Reactive groups: 0

Topological Properties
Globularity: 0.0072833	Sterimol/B1: 2.37465	Sterimol/B2: 2.37534	Sterimol/B3: 3.23123
Sterimol/B4: 5.07297	Sterimol/L: 12.8023

Surface and Volume Properties
Accessible surface: 389.424	Positive charged surface: 251.498	Negative charged surface: 137.926	Volume: 170.25
Hydrophobic surface: 251.241	Hydrophilic surface: 138.183

Pharmacophoric Properties
Hydrogen bond donors: 3	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.