MMsINC Database Search


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MMsINC code: MMs01536261

Type: Neutral
Formula: C₁₁H₁₁N₃S

SMILES:

S=C1N=C(NC2CC2)c2c(N1)cccc2

InChI:

InChI=1/C11H11N3S/c15-11-13-9-4-2-1-3-8(9)10(14-11)12-7-5-6-7/h1-4,7H,5-6H2,(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3666 kcal/mol

Physical Properties
Molecular Weight: 217.296 g/mol	logS: -3.82001	SlogP: 1.8956	Reactive groups: 0

Topological Properties
Globularity: 0.0355003	Sterimol/B1: 2.55589	Sterimol/B2: 2.72704	Sterimol/B3: 2.9268
Sterimol/B4: 8.63977	Sterimol/L: 12.2319

Surface and Volume Properties
Accessible surface: 428.233	Positive charged surface: 229.417	Negative charged surface: 198.816	Volume: 207.625
Hydrophobic surface: 260.835	Hydrophilic surface: 167.398

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

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Ions/Tautomers related molecules: no related molecules available.