MMsINC Database Search


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

MMsINC code: MMs01268863

Type: Neutral
Formula: C₁₄H₁₃N₃S

SMILES:

s1c2ncnc(N(Cc3ccccc3)C)c2cc1

InChI:

InChI=1/C14H13N3S/c1-17(9-11-5-3-2-4-6-11)13-12-7-8-18-14(12)16-10-15-13/h2-8,10H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3526 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -4.55924	SlogP: 3.5941	Reactive groups: 0

Topological Properties
Globularity: 0.114759	Sterimol/B1: 2.54695	Sterimol/B2: 3.58663	Sterimol/B3: 4.89956
Sterimol/B4: 6.00056	Sterimol/L: 14.4672

Surface and Volume Properties
Accessible surface: 464.148	Positive charged surface: 271.456	Negative charged surface: 188.618	Volume: 244.125
Hydrophobic surface: 386.703	Hydrophilic surface: 77.445

Pharmacophoric Properties
Hydrogen bond donors: 0	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.