MMsINC Database Search


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MMsINC code: MMs02135763

Type: Neutral
Formula: C₁₁H₁₁N₃S

SMILES:

S(c1cnc(nc1C)N)c1ccccc1

InChI:

InChI=1/C11H11N3S/c1-8-10(7-13-11(12)14-8)15-9-5-3-2-4-6-9/h2-7H,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2209 kcal/mol

Physical Properties
Molecular Weight: 217.296 g/mol	logS: -3.76901	SlogP: 2.51842	Reactive groups: 0

Topological Properties
Globularity: 0.110158	Sterimol/B1: 2.07331	Sterimol/B2: 3.63618	Sterimol/B3: 3.69241
Sterimol/B4: 6.90986	Sterimol/L: 12.6001

Surface and Volume Properties
Accessible surface: 423.19	Positive charged surface: 264.995	Negative charged surface: 158.195	Volume: 206.5
Hydrophobic surface: 287.972	Hydrophilic surface: 135.218

Pharmacophoric Properties
Hydrogen bond donors: 1	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.