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MMsINC code: MMs02136571

Type: Neutral
Formula: C₁₁H₁₆N₃S+

SMILES:

S=C(Nc1ccccc1)NC(=[NH2+])C(C)C

InChI:

InChI=1/C11H15N3S/c1-8(2)10(12)14-11(15)13-9-6-4-3-5-7-9/h3-8H,1-2H3,(H3,12,13,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6633 kcal/mol

Physical Properties
Molecular Weight: 222.336 g/mol	logS: -3.63773	SlogP: 0.7866	Reactive groups: 1

Topological Properties
Globularity: 0.0497816	Sterimol/B1: 2.32273	Sterimol/B2: 3.83155	Sterimol/B3: 4.45272
Sterimol/B4: 4.64993	Sterimol/L: 14.5332

Surface and Volume Properties
Accessible surface: 466.999	Positive charged surface: 281.362	Negative charged surface: 185.637	Volume: 226.125
Hydrophobic surface: 304.76	Hydrophilic surface: 162.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs02136572
MAYBRIDGE-ZINC00127408