MMsINC Database Search


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MMsINC code: MMs02346629

Type: Neutral
Formula: C₁₁H₁₉N₅S+2

SMILES:

S(CC[NH+](CC)CC)c1ncnc2[nH+]c[nH]c12

InChI:

InChI=1/C11H17N5S/c1-3-16(4-2)5-6-17-11-9-10(13-7-12-9)14-8-15-11/h7-8H,3-6H2,1-2H3,(H,12,13,14,15)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8253 kcal/mol

Physical Properties
Molecular Weight: 253.374 g/mol	logS: -3.30813	SlogP: -0.2112	Reactive groups: 0

Topological Properties
Globularity: 0.0653908	Sterimol/B1: 2.33806	Sterimol/B2: 3.03191	Sterimol/B3: 4.09381
Sterimol/B4: 5.96071	Sterimol/L: 14.5703

Surface and Volume Properties
Accessible surface: 507.719	Positive charged surface: 404.23	Negative charged surface: 103.489	Volume: 252.75
Hydrophobic surface: 244.449	Hydrophilic surface: 263.27

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

MMs02346630
NCID-ZINC01722080