MMsINC Database Search


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

MMsINC code: MMs01317815

Type: Neutral
Formula: C₁₀H₁₃N₃S

SMILES:

S1C(CN=C1NCc1ccncc1)C

InChI:

InChI=1/C10H13N3S/c1-8-6-12-10(14-8)13-7-9-2-4-11-5-3-9/h2-5,8H,6-7H2,1H3,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0347 kcal/mol

Physical Properties
Molecular Weight: 207.301 g/mol	logS: -1.89153	SlogP: 1.9289	Reactive groups: 0

Topological Properties
Globularity: 0.057587	Sterimol/B1: 2.98735	Sterimol/B2: 3.28036	Sterimol/B3: 3.53109
Sterimol/B4: 4.42329	Sterimol/L: 14.0298

Surface and Volume Properties
Accessible surface: 429.014	Positive charged surface: 313.239	Negative charged surface: 115.775	Volume: 201.875
Hydrophobic surface: 311.973	Hydrophilic surface: 117.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.