MMsINC Database Search


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MMsINC code: MMs00625443

Type: Neutral
Formula: C₁₁H₁₅N₃S

SMILES:

S=C(NC1CCCC1)Nc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.945 kcal/mol

Physical Properties
Molecular Weight: 221.328 g/mol	logS: -2.65387	SlogP: 2.3106	Reactive groups: 0

Topological Properties
Globularity: 0.0557572	Sterimol/B1: 3.03758	Sterimol/B2: 3.12168	Sterimol/B3: 3.79821
Sterimol/B4: 4.72421	Sterimol/L: 14.2248

Surface and Volume Properties
Accessible surface: 440.189	Positive charged surface: 300.927	Negative charged surface: 139.262	Volume: 218.625
Hydrophobic surface: 348.668	Hydrophilic surface: 91.521

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.