MMsINC Database Search


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MMsINC code: MMs01529435

Type: Tautomer
Formula: C₁₀H₁₁N₃S

SMILES:

S=C(N)Cc1nc2c(n1C)cccc2

InChI:

InChI=1/C10H11N3S/c1-13-8-5-3-2-4-7(8)12-10(13)6-9(11)14/h2-5H,6H2,1H3,(H2,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4738 kcal/mol

Physical Properties
Molecular Weight: 205.285 g/mol	logS: -2.89739	SlogP: 1.76107	Reactive groups: 0

Topological Properties
Globularity: 0.06819	Sterimol/B1: 2.19209	Sterimol/B2: 2.76078	Sterimol/B3: 4.39735
Sterimol/B4: 6.38034	Sterimol/L: 12.344

Surface and Volume Properties
Accessible surface: 399.564	Positive charged surface: 246.48	Negative charged surface: 153.084	Volume: 195.75
Hydrophobic surface: 259.146	Hydrophilic surface: 140.418

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:

MMs01529434
ENAMINE-ZINC03888420