MMsINC Database Search


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MMsINC code: MMs03481709

Type: Neutral
Formula: C₁₃H₁₅N₃S

SMILES:

S=C(N1CCCCC1)c1c2cccnc2[nH]c1

InChI:

InChI=1/C13H15N3S/c17-13(16-7-2-1-3-8-16)11-9-15-12-10(11)5-4-6-14-12/h4-6,9H,1-3,7-8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4481 kcal/mol

Physical Properties
Molecular Weight: 245.35 g/mol	logS: -4.39245	SlogP: 2.7243	Reactive groups: 0

Topological Properties
Globularity: 0.141701	Sterimol/B1: 2.43778	Sterimol/B2: 3.12906	Sterimol/B3: 5.68286
Sterimol/B4: 5.76386	Sterimol/L: 13.2945

Surface and Volume Properties
Accessible surface: 452.191	Positive charged surface: 303.373	Negative charged surface: 146.253	Volume: 238
Hydrophobic surface: 336.52	Hydrophilic surface: 115.671

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: no related molecules available.