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MMsINC code: MMs02237407

Type: Neutral
Formula: C₉H₁₄N₅S+

SMILES:

S(CCCC)c1nc(N)c2[nH]c[nH+]c2n1

InChI:

InChI=1/C9H13N5S/c1-2-3-4-15-9-13-7(10)6-8(14-9)12-5-11-6/h5H,2-4H2,1H3,(H3,10,11,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.87822 kcal/mol

Physical Properties
Molecular Weight: 224.312 g/mol	logS: -4.14703	SlogP: 1.2464	Reactive groups: 0

Topological Properties
Globularity: 0.014305	Sterimol/B1: 2.37194	Sterimol/B2: 2.38059	Sterimol/B3: 3.91711
Sterimol/B4: 4.40654	Sterimol/L: 15.7012

Surface and Volume Properties
Accessible surface: 452.612	Positive charged surface: 351.775	Negative charged surface: 100.838	Volume: 210.75
Hydrophobic surface: 180.858	Hydrophilic surface: 271.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02237408
NCID-ZINC01579625