MMsINC Database Search


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MMsINC code: MMs02129937

Type: Ionized
Formula: C₉H₁₄N₅S+

SMILES:

S(C)c1ccccc1NC(NC(=[NH2+])N)=N

InChI:

InChI=1/C9H13N5S/c1-15-7-5-3-2-4-6(7)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-71.1567 kcal/mol

Physical Properties
Molecular Weight: 224.312 g/mol	logS: -3.16124	SlogP: -0.58143	Reactive groups: 0

Topological Properties
Globularity: 0.0423986	Sterimol/B1: 2.47066	Sterimol/B2: 2.55957	Sterimol/B3: 3.31378
Sterimol/B4: 7.75821	Sterimol/L: 13.1168

Surface and Volume Properties
Accessible surface: 446.579	Positive charged surface: 288.335	Negative charged surface: 158.245	Volume: 214.5
Hydrophobic surface: 218.692	Hydrophilic surface: 227.887

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

search links for this molecule:

Parent related molecule:

MMs02129935
MAYBRIDGE-ZINC00089328