MMsINC Database Search


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MMsINC code: MMs02331773

Type: Neutral
Formula: C₈H₁₁N₃S

SMILES:

S=C(N(N)c1ccccc1)NC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3049 kcal/mol

Physical Properties
Molecular Weight: 181.263 g/mol	logS: -2.62476	SlogP: 0.871	Reactive groups: 0

Topological Properties
Globularity: 0.0814029	Sterimol/B1: 2.52231	Sterimol/B2: 3.26836	Sterimol/B3: 3.4494
Sterimol/B4: 4.55677	Sterimol/L: 12.2806

Surface and Volume Properties
Accessible surface: 376.4	Positive charged surface: 240.083	Negative charged surface: 136.317	Volume: 174.625
Hydrophobic surface: 256.114	Hydrophilic surface: 120.286

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.