MMsINC Database Search


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MMsINC code: MMs01177927

Type: Neutral
Formula: C₁₁H₁₂N₂S

SMILES:

s1ccnc1CNc1ccccc1C

InChI:

InChI=1/C11H12N2S/c1-9-4-2-3-5-10(9)13-8-11-12-6-7-14-11/h2-7,13H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5444 kcal/mol

Physical Properties
Molecular Weight: 204.297 g/mol	logS: -1.81116	SlogP: 3.33002	Reactive groups: 0

Topological Properties
Globularity: 0.0430031	Sterimol/B1: 2.13541	Sterimol/B2: 3.04568	Sterimol/B3: 3.68826
Sterimol/B4: 6.49775	Sterimol/L: 13.7152

Surface and Volume Properties
Accessible surface: 424.435	Positive charged surface: 241.839	Negative charged surface: 182.596	Volume: 201.25
Hydrophobic surface: 398.195	Hydrophilic surface: 26.24

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.