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MMsINC code: MMs02023014

Type: Tautomer
Formula: C₁₁H₁₅N₃S

SMILES:

S=C(N(C)C)N\C(=N\C)\c1ccccc1

InChI:

InChI=1/C11H15N3S/c1-12-10(13-11(15)14(2)3)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0797 kcal/mol

Physical Properties
Molecular Weight: 221.328 g/mol	logS: -3.22022	SlogP: 1.4991	Reactive groups: 0

Topological Properties
Globularity: 0.0578021	Sterimol/B1: 2.3447	Sterimol/B2: 2.52375	Sterimol/B3: 3.46713
Sterimol/B4: 6.91199	Sterimol/L: 13.2884

Surface and Volume Properties
Accessible surface: 440.726	Positive charged surface: 318.058	Negative charged surface: 122.668	Volume: 222.625
Hydrophobic surface: 374.382	Hydrophilic surface: 66.344

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs02023013
IFLAB-ZINC04160008