MMsINC Database Search


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MMsINC code: MMs02681772

Type: Neutral
Formula: C₁₂H₁₅N₃S

SMILES:

S=C1N=C(NC(CC)C)c2c(N1)cccc2

InChI:

InChI=1/C12H15N3S/c1-3-8(2)13-11-9-6-4-5-7-10(9)14-12(16)15-11/h4-8H,3H2,1-2H3,(H2,13,14,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1282 kcal/mol

Physical Properties
Molecular Weight: 233.339 g/mol	logS: -4.12382	SlogP: 2.5317	Reactive groups: 0

Topological Properties
Globularity: 0.120651	Sterimol/B1: 2.23162	Sterimol/B2: 3.39051	Sterimol/B3: 5.29899
Sterimol/B4: 7.67121	Sterimol/L: 12.3071

Surface and Volume Properties
Accessible surface: 459.903	Positive charged surface: 263.795	Negative charged surface: 196.107	Volume: 229.25
Hydrophobic surface: 301.622	Hydrophilic surface: 158.281

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.