MMsINC Database Search


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

MMsINC code: MMs02208555

Type: Neutral
Formula: C₁₄H₁₇N₃OS

SMILES:

S=C(N)C1=Cc2c(OC1=N)cc(N(CC)CC)cc2

InChI:

InChI=1/C14H17N3OS/c1-3-17(4-2)10-6-5-9-7-11(14(16)19)13(15)18-12(9)8-10/h5-8,15H,3-4H2,1-2H3,(H2,16,19)/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3469 kcal/mol

Physical Properties
Molecular Weight: 275.376 g/mol	logS: -4.89513	SlogP: 2.57197	Reactive groups: 0

Topological Properties
Globularity: 0.0382724	Sterimol/B1: 2.22551	Sterimol/B2: 2.95867	Sterimol/B3: 3.82502
Sterimol/B4: 6.52069	Sterimol/L: 14.6665

Surface and Volume Properties
Accessible surface: 500.187	Positive charged surface: 306.74	Negative charged surface: 193.447	Volume: 267.75
Hydrophobic surface: 254.819	Hydrophilic surface: 245.368

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.