MMsINC Database Search


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MMsINC code: MMs00631197

Type: Neutral
Formula: C₁₁H₁₅N₃S

SMILES:

S1C(CN=C1NCc1cccnc1)(C)C

InChI:

InChI=1/C11H15N3S/c1-11(2)8-14-10(15-11)13-7-9-4-3-5-12-6-9/h3-6H,7-8H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4459 kcal/mol

Physical Properties
Molecular Weight: 221.328 g/mol	logS: -2.21874	SlogP: 2.319	Reactive groups: 0

Topological Properties
Globularity: 0.0565293	Sterimol/B1: 2.34244	Sterimol/B2: 3.16751	Sterimol/B3: 3.60688
Sterimol/B4: 5.10688	Sterimol/L: 14.6053

Surface and Volume Properties
Accessible surface: 454.051	Positive charged surface: 321.412	Negative charged surface: 132.64	Volume: 219.75
Hydrophobic surface: 326.478	Hydrophilic surface: 127.573

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

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Ions/Tautomers related molecules: no related molecules available.