MMsINC Database Search


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MMsINC code: MMs02212893

Type: Neutral
Formula: C₇H₉N₅S

SMILES:

S=C(N\N=C\c1ncccc1N)N

InChI:

InChI=1/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)/b11-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4575 kcal/mol

Physical Properties
Molecular Weight: 195.25 g/mol	logS: -1.18662	SlogP: -0.1691	Reactive groups: 0

Topological Properties
Globularity: 9.78148e-08	Sterimol/B1: 2.33143	Sterimol/B2: 2.33457	Sterimol/B3: 3.19922
Sterimol/B4: 5.43315	Sterimol/L: 13.4394

Surface and Volume Properties
Accessible surface: 395.729	Positive charged surface: 245.732	Negative charged surface: 149.997	Volume: 176.125
Hydrophobic surface: 143.559	Hydrophilic surface: 252.17

Pharmacophoric Properties
Hydrogen bond donors: 3	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.