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PUBCHEM-ZINC02047299

MMsINC code: MMs02865323

Type: Ionized
Formula: C₈H₈N₃S+

SMILES:

s1c2ncccc2cc1C(=[NH2+])N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4984 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 178.239 g/mol	logS: -2.97308	SlogP: -0.2393	Reactive groups: 0

Topological Properties
Globularity: 0.0132014	Sterimol/B1: 2.23211	Sterimol/B2: 2.57958	Sterimol/B3: 3.27047
Sterimol/B4: 4.2676	Sterimol/L: 11.5572

Surface and Volume Properties
Accessible surface: 356.06	Positive charged surface: 219.419	Negative charged surface: 130.85	Volume: 162.625
Hydrophobic surface: 205.41	Hydrophilic surface: 150.65

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs02865322
PUBCHEM-ZINC02047299