MMsINC Database Search


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MMsINC code: MMs02190866

Type: Neutral
Formula: C₉H₁₃N₃S

SMILES:

S=C(Nc1ccc(N(C)C)cc1)N

InChI:

InChI=1/C9H13N3S/c1-12(2)8-5-3-7(4-6-8)11-9(10)13/h3-6H,1-2H3,(H3,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8898 kcal/mol

Physical Properties
Molecular Weight: 195.29 g/mol	logS: -2.49666	SlogP: 1.4081	Reactive groups: 0

Topological Properties
Globularity: 0.0292298	Sterimol/B1: 2.34057	Sterimol/B2: 2.41142	Sterimol/B3: 3.75253
Sterimol/B4: 5.40811	Sterimol/L: 13.0125

Surface and Volume Properties
Accessible surface: 400.859	Positive charged surface: 283.439	Negative charged surface: 117.419	Volume: 192.25
Hydrophobic surface: 252.763	Hydrophilic surface: 148.096

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.