MMsINC Database Search


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MMsINC code: MMs02101769

Type: Neutral
Formula: C₁₀H₉N₃S

SMILES:

S=C(Nc1c2c(ccc1)cncc2)N

InChI:

InChI=1/C10H9N3S/c11-10(14)13-9-3-1-2-7-6-12-5-4-8(7)9/h1-6H,(H3,11,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1825 kcal/mol

Physical Properties
Molecular Weight: 203.269 g/mol	logS: -3.18899	SlogP: 1.8903	Reactive groups: 0

Topological Properties
Globularity: 0.0320113	Sterimol/B1: 2.21119	Sterimol/B2: 2.56352	Sterimol/B3: 3.94656
Sterimol/B4: 7.33657	Sterimol/L: 11.6115

Surface and Volume Properties
Accessible surface: 382.482	Positive charged surface: 231.287	Negative charged surface: 140.631	Volume: 186.5
Hydrophobic surface: 224.811	Hydrophilic surface: 157.671

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.