MMsINC Database Search


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MMsINC code: MMs02303386

Type: Neutral
Formula: C₁₁H₁₈N₅S+

SMILES:

S(CCCCCC)c1[nH+]c2ncnc(N)c2[nH]1

InChI:

InChI=1/C11H17N5S/c1-2-3-4-5-6-17-11-15-8-9(12)13-7-14-10(8)16-11/h7H,2-6H2,1H3,(H3,12,13,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.7808 kcal/mol

Physical Properties
Molecular Weight: 252.366 g/mol	logS: -5.17747	SlogP: 2.0266	Reactive groups: 0

Topological Properties
Globularity: 0.044929	Sterimol/B1: 2.6868	Sterimol/B2: 3.93745	Sterimol/B3: 4.08436
Sterimol/B4: 4.63485	Sterimol/L: 16.9956

Surface and Volume Properties
Accessible surface: 523.165	Positive charged surface: 397.197	Negative charged surface: 125.969	Volume: 247.25
Hydrophobic surface: 251.656	Hydrophilic surface: 271.509

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

MMs02303387
NCID-ZINC01667206