MMsINC Database Search


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MMsINC code: MMs02300007

Type: Neutral
Formula: C₁₁H₈N₄S

SMILES:

S=C1N=C(N)c2cc3c(nc2N1)cccc3

InChI:

InChI=1/C11H8N4S/c12-9-7-5-6-3-1-2-4-8(6)13-10(7)15-11(16)14-9/h1-5H,(H3,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2719 kcal/mol

Physical Properties
Molecular Weight: 228.279 g/mol	logS: -4.27342	SlogP: 1.6505	Reactive groups: 0

Topological Properties
Globularity: 1.19583e-07	Sterimol/B1: 2.332	Sterimol/B2: 2.334	Sterimol/B3: 3.45411
Sterimol/B4: 5.37109	Sterimol/L: 13.2114

Surface and Volume Properties
Accessible surface: 409.37	Positive charged surface: 203.889	Negative charged surface: 199.945	Volume: 202.375
Hydrophobic surface: 191.965	Hydrophilic surface: 217.405

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.