MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01734124

Type: Neutral
Formula: C₁₅H₁₃N₃S

SMILES:

s1c2c(CCCC2)c(C#N)c1\N=C\c1cccnc1

InChI:

InChI=1/C15H13N3S/c16-8-13-12-5-1-2-6-14(12)19-15(13)18-10-11-4-3-7-17-9-11/h3-4,7,9-10H,1-2,5-6H2/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5323 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -3.45623	SlogP: 3.64412	Reactive groups: 0

Topological Properties
Globularity: 0.0145207	Sterimol/B1: 2.93482	Sterimol/B2: 2.96461	Sterimol/B3: 3.2029
Sterimol/B4: 6.37165	Sterimol/L: 15.9829

Surface and Volume Properties
Accessible surface: 495.108	Positive charged surface: 333.496	Negative charged surface: 161.612	Volume: 260.25
Hydrophobic surface: 397.479	Hydrophilic surface: 97.629

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.