MMsINC Database Search


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MMsINC code: MMs01227768

Type: Neutral
Formula: C₉H₁₃N₃S

SMILES:

S=C(Nc1ccccc1CC)NN

InChI:

InChI=1/C9H13N3S/c1-2-7-5-3-4-6-8(7)11-9(13)12-10/h3-6H,2,10H2,1H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1468 kcal/mol

Physical Properties
Molecular Weight: 195.29 g/mol	logS: -3.22487	SlogP: 1.40907	Reactive groups: 0

Topological Properties
Globularity: 0.0788982	Sterimol/B1: 2.19274	Sterimol/B2: 2.45861	Sterimol/B3: 3.85344
Sterimol/B4: 7.67988	Sterimol/L: 11.6084

Surface and Volume Properties
Accessible surface: 392.165	Positive charged surface: 227.597	Negative charged surface: 164.568	Volume: 190.625
Hydrophobic surface: 215.043	Hydrophilic surface: 177.122

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.