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MMsINC code: MMs02291366

Type: Neutral
Formula: C₁₀H₁₆N₅S+

SMILES:

S(C)c1nc(NCCCC)c2[nH]c[nH+]c2n1

InChI:

InChI=1/C10H15N5S/c1-3-4-5-11-8-7-9(13-6-12-7)15-10(14-8)16-2/h6H,3-5H2,1-2H3,(H2,11,12,13,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.19363 kcal/mol

Physical Properties
Molecular Weight: 238.339 g/mol	logS: -4.22261	SlogP: 1.7059	Reactive groups: 0

Topological Properties
Globularity: 0.018804	Sterimol/B1: 2.39096	Sterimol/B2: 2.40027	Sterimol/B3: 5.12399
Sterimol/B4: 5.99998	Sterimol/L: 14.3483

Surface and Volume Properties
Accessible surface: 489.469	Positive charged surface: 372.118	Negative charged surface: 117.35	Volume: 232
Hydrophobic surface: 264.623	Hydrophilic surface: 224.846

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

MMs02291367
NCID-ZINC01652092