MMsINC Database Search


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

MMsINC code: MMs02131099

Type: Neutral
Formula: C₁₄H₁₅N₃S

SMILES:

S=C(Nc1ccc(cc1C)C)Nc1ncccc1

InChI:

InChI=1/C14H15N3S/c1-10-6-7-12(11(2)9-10)16-14(18)17-13-5-3-4-8-15-13/h3-9H,1-2H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.481 kcal/mol

Physical Properties
Molecular Weight: 257.361 g/mol	logS: -4.1562	SlogP: 3.50734	Reactive groups: 0

Topological Properties
Globularity: 0.0292633	Sterimol/B1: 2.70792	Sterimol/B2: 2.73444	Sterimol/B3: 3.06937
Sterimol/B4: 6.13333	Sterimol/L: 15.664

Surface and Volume Properties
Accessible surface: 490.307	Positive charged surface: 305.406	Negative charged surface: 184.901	Volume: 252.125
Hydrophobic surface: 402.033	Hydrophilic surface: 88.274

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.