MMsINC Database Search


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MMsINC code: MMs03539001

Type: Neutral
Formula: C₁₁H₁₁N₃S

SMILES:

S=C=Nc1ccc(cc1)CC=1NCCN=1

InChI:

InChI=1/C11H11N3S/c15-8-14-10-3-1-9(2-4-10)7-11-12-5-6-13-11/h1-4H,5-7H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3195 kcal/mol

Physical Properties
Molecular Weight: 217.296 g/mol	logS: -3.01968	SlogP: 1.96507	Reactive groups: 1

Topological Properties
Globularity: 0.133823	Sterimol/B1: 2.34296	Sterimol/B2: 2.84078	Sterimol/B3: 4.27802
Sterimol/B4: 5.82792	Sterimol/L: 14.1982

Surface and Volume Properties
Accessible surface: 436.971	Positive charged surface: 283.008	Negative charged surface: 153.963	Volume: 208.875
Hydrophobic surface: 266.776	Hydrophilic surface: 170.195

Pharmacophoric Properties
Hydrogen bond donors: 1	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.