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PUBCHEM-ZINC02047299

MMsINC code: MMs02865322

Type: Neutral
Formula: C₈H₇N₃S

SMILES:

s1c2ncccc2cc1C(N)=N

InChI:

InChI=1/C8H7N3S/c9-7(10)6-4-5-2-1-3-11-8(5)12-6/h1-4H,(H3,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6243 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 177.231 g/mol	logS: -2.99747	SlogP: 1.58037	Reactive groups: 0

Topological Properties
Globularity: 1.12208e-07	Sterimol/B1: 2.18327	Sterimol/B2: 2.18673	Sterimol/B3: 3.2552
Sterimol/B4: 4.29612	Sterimol/L: 11.7016

Surface and Volume Properties
Accessible surface: 348.492	Positive charged surface: 189.461	Negative charged surface: 153.495	Volume: 160.625
Hydrophobic surface: 204.734	Hydrophilic surface: 143.758

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

MMs02865323
PUBCHEM-ZINC02047299