MMsINC Database Search


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MMsINC code: MMs02707676

Type: Neutral
Formula: C₁₂H₁₃N₃S

SMILES:

s1c2CCCCc2nc1Nc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.178 kcal/mol

Physical Properties
Molecular Weight: 231.323 g/mol	logS: -2.45797	SlogP: 3.16044	Reactive groups: 0

Topological Properties
Globularity: 0.0208413	Sterimol/B1: 2.92817	Sterimol/B2: 2.98227	Sterimol/B3: 3.43771
Sterimol/B4: 4.4346	Sterimol/L: 14.3761

Surface and Volume Properties
Accessible surface: 438.107	Positive charged surface: 317.338	Negative charged surface: 120.769	Volume: 219.625
Hydrophobic surface: 380.031	Hydrophilic surface: 58.076

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.