MMsINC Database Search


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MMsINC code: MMs02426175

Type: Neutral
Formula: C₉H₉N₃S

SMILES:

S(C(C#N)c1ccccc1)C(N)=N

InChI:

InChI=1/C9H9N3S/c10-6-8(13-9(11)12)7-4-2-1-3-5-7/h1-5,8H,(H3,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.75604 kcal/mol

Physical Properties
Molecular Weight: 191.258 g/mol	logS: -3.26297	SlogP: 1.97345	Reactive groups: 0

Topological Properties
Globularity: 0.101829	Sterimol/B1: 2.52894	Sterimol/B2: 3.72361	Sterimol/B3: 4.03545
Sterimol/B4: 4.93407	Sterimol/L: 12.5839

Surface and Volume Properties
Accessible surface: 387.943	Positive charged surface: 204.411	Negative charged surface: 183.532	Volume: 181.5
Hydrophobic surface: 189.343	Hydrophilic surface: 198.6

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.