MMsINC Database Search


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MMsINC code: MMs02257203

Type: Neutral
Formula: C₈H₁₂N₅S+

SMILES:

S=C(Nc1ccccc1)NNC(=[NH2+])N

InChI:

InChI=1/C8H11N5S/c9-7(10)12-13-8(14)11-6-4-2-1-3-5-6/h1-5H,(H4,9,10,12)(H2,11,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.51608 kcal/mol

Physical Properties
Molecular Weight: 210.285 g/mol	logS: -2.87133	SlogP: -1.4486	Reactive groups: 0

Topological Properties
Globularity: 0.107615	Sterimol/B1: 3.33291	Sterimol/B2: 3.49252	Sterimol/B3: 3.68109
Sterimol/B4: 5.74034	Sterimol/L: 12.2215

Surface and Volume Properties
Accessible surface: 422.138	Positive charged surface: 255.637	Negative charged surface: 166.501	Volume: 196.375
Hydrophobic surface: 184.436	Hydrophilic surface: 237.702

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs02257204
NCID-ZINC01604834