MMsINC Database Search


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MMsINC code: MMs02127490

Type: Neutral
Formula: C₈H₁₁N₃S

SMILES:

S=C(NCc1ccncc1)NC

InChI:

InChI=1/C8H11N3S/c1-9-8(12)11-6-7-2-4-10-5-3-7/h2-5H,6H2,1H3,(H2,9,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.156 kcal/mol

Physical Properties
Molecular Weight: 181.263 g/mol	logS: -1.33073	SlogP: 0.9419	Reactive groups: 1

Topological Properties
Globularity: 0.0871514	Sterimol/B1: 2.57235	Sterimol/B2: 3.62051	Sterimol/B3: 3.62485
Sterimol/B4: 4.61816	Sterimol/L: 12.4877

Surface and Volume Properties
Accessible surface: 392.449	Positive charged surface: 287.607	Negative charged surface: 104.842	Volume: 177.375
Hydrophobic surface: 271.523	Hydrophilic surface: 120.926

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.