MMsINC Database Search


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MMsINC code: MMs00086740

Type: Neutral
Formula: C₁₃H₁₇N₃S

SMILES:

S(CCN1CCCC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H17N3S/c1-2-6-12-11(5-1)14-13(15-12)17-10-9-16-7-3-4-8-16/h1-2,5-6H,3-4,7-10H2,(H,14,15)


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8031 kcal/mol

Physical Properties
Molecular Weight: 247.366 g/mol	logS: -3.87799	SlogP: 2.7508	Reactive groups: 0

Topological Properties
Globularity: 0.0263057	Sterimol/B1: 3.09812	Sterimol/B2: 3.25417	Sterimol/B3: 3.56702
Sterimol/B4: 4.74083	Sterimol/L: 16.2726

Surface and Volume Properties
Accessible surface: 499.3	Positive charged surface: 342.203	Negative charged surface: 157.097	Volume: 246.375
Hydrophobic surface: 406.66	Hydrophilic surface: 92.64

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs00086742
ASINEX-ZINC00182699