MMsINC Database Search


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MMsINC code: MMs03232623

Type: Neutral
Formula: C₁₀H₁₅N₃S

SMILES:

S=C(Nc1ccccc1)NNC(C)C

InChI:

InChI=1/C10H15N3S/c1-8(2)12-13-10(14)11-9-6-4-3-5-7-9/h3-8,12H,1-2H3,(H2,11,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5559 kcal/mol

Physical Properties
Molecular Weight: 209.317 g/mol	logS: -2.81497	SlogP: 1.886	Reactive groups: 0

Topological Properties
Globularity: 0.0395266	Sterimol/B1: 2.4558	Sterimol/B2: 3.42618	Sterimol/B3: 3.69257
Sterimol/B4: 5.67612	Sterimol/L: 14.1141

Surface and Volume Properties
Accessible surface: 446.668	Positive charged surface: 262.524	Negative charged surface: 184.144	Volume: 211.875
Hydrophobic surface: 304.236	Hydrophilic surface: 142.432

Pharmacophoric Properties
Hydrogen bond donors: 3	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.