MMsINC Database Search


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MMsINC code: MMs01363470

Type: Neutral
Formula: C₁₂H₁₃N₃S

SMILES:

S=C(Nc1c2c(ccc1)cncc2)NCC

InChI:

InChI=1/C12H13N3S/c1-2-14-12(16)15-11-5-3-4-9-8-13-7-6-10(9)11/h3-8H,2H2,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0026 kcal/mol

Physical Properties
Molecular Weight: 231.323 g/mol	logS: -3.59178	SlogP: 2.5411	Reactive groups: 0

Topological Properties
Globularity: 0.0298142	Sterimol/B1: 2.70264	Sterimol/B2: 3.20659	Sterimol/B3: 4.61583
Sterimol/B4: 5.40402	Sterimol/L: 14.2373

Surface and Volume Properties
Accessible surface: 451.611	Positive charged surface: 293.892	Negative charged surface: 145.764	Volume: 223
Hydrophobic surface: 330.415	Hydrophilic surface: 121.196

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.