MMsINC Database Search


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MMsINC code: MMs02544710

Type: Neutral
Formula: C₇H₉N₃S

SMILES:

S=C(Nc1nccc(c1)C)N

InChI:

InChI=1/C7H9N3S/c1-5-2-3-9-6(4-5)10-7(8)11/h2-4H,1H3,(H3,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7238 kcal/mol

Physical Properties
Molecular Weight: 167.236 g/mol	logS: -2.09629	SlogP: 1.04552	Reactive groups: 0

Topological Properties
Globularity: 0.0115576	Sterimol/B1: 2.37108	Sterimol/B2: 2.43017	Sterimol/B3: 2.52063
Sterimol/B4: 5.48169	Sterimol/L: 11.6239

Surface and Volume Properties
Accessible surface: 355.192	Positive charged surface: 225.936	Negative charged surface: 129.257	Volume: 156.125
Hydrophobic surface: 194.072	Hydrophilic surface: 161.12

Pharmacophoric Properties
Hydrogen bond donors: 2	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.