MMsINC Database Search


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MMsINC code: MMs02543024

Type: Neutral
Formula: C₇H₉N₃S

SMILES:

S=C(Nc1ccc(N)cc1)N

InChI:

InChI=1/C7H9N3S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,8H2,(H3,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9736 kcal/mol

Physical Properties
Molecular Weight: 167.236 g/mol	logS: -2.29013	SlogP: 0.9243	Reactive groups: 0

Topological Properties
Globularity: 0.0256383	Sterimol/B1: 2.19164	Sterimol/B2: 2.75578	Sterimol/B3: 3.83071
Sterimol/B4: 5.04834	Sterimol/L: 11.5645

Surface and Volume Properties
Accessible surface: 351.336	Positive charged surface: 210.12	Negative charged surface: 141.216	Volume: 153.875
Hydrophobic surface: 139.323	Hydrophilic surface: 212.013

Pharmacophoric Properties
Hydrogen bond donors: 3	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.