MMsINC Database Search


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MMsINC code: MMs03005384

Type: Neutral
Formula: C₉H₈N₄S

SMILES:

S=C(N)\C(=C/Nc1ncccc1)\C#N

InChI:

InChI=1/C9H8N4S/c10-5-7(9(11)14)6-13-8-3-1-2-4-12-8/h1-4,6H,(H2,11,14)(H,12,13)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3864 kcal/mol

Physical Properties
Molecular Weight: 204.257 g/mol	logS: -2.22594	SlogP: 1.18708	Reactive groups: 0

Topological Properties
Globularity: 0.0424151	Sterimol/B1: 2.79594	Sterimol/B2: 3.76645	Sterimol/B3: 4.38604
Sterimol/B4: 4.78131	Sterimol/L: 12.1359

Surface and Volume Properties
Accessible surface: 415.066	Positive charged surface: 210.489	Negative charged surface: 204.577	Volume: 188.375
Hydrophobic surface: 177.085	Hydrophilic surface: 237.981

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.