MMsINC Database Search


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MMsINC code: MMs02712749

Type: Neutral
Formula: C₁₁H₁₅N₃S

SMILES:

S=C(NC1CCCC1)Nc1cccnc1

InChI:

InChI=1/C11H15N3S/c15-11(13-9-4-1-2-5-9)14-10-6-3-7-12-8-10/h3,6-9H,1-2,4-5H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4664 kcal/mol

Physical Properties
Molecular Weight: 221.328 g/mol	logS: -2.34261	SlogP: 2.3106	Reactive groups: 0

Topological Properties
Globularity: 0.0707511	Sterimol/B1: 2.49111	Sterimol/B2: 3.36681	Sterimol/B3: 3.50751
Sterimol/B4: 5.07687	Sterimol/L: 14.2766

Surface and Volume Properties
Accessible surface: 439.147	Positive charged surface: 317.061	Negative charged surface: 122.085	Volume: 216.75
Hydrophobic surface: 343.945	Hydrophilic surface: 95.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.