MMsINC Database Search


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MMsINC code: MMs00614008

Type: Neutral
Formula: C₉H₁₀N₄S

SMILES:

S(C)c1nnc(n1N)-c1ccccc1

InChI:

InChI=1/C9H10N4S/c1-14-9-12-11-8(13(9)10)7-5-3-2-4-6-7/h2-6H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5638 kcal/mol

Physical Properties
Molecular Weight: 206.273 g/mol	logS: -4.27211	SlogP: 1.3808	Reactive groups: 0

Topological Properties
Globularity: 0.0128774	Sterimol/B1: 2.41156	Sterimol/B2: 2.46378	Sterimol/B3: 3.53986
Sterimol/B4: 4.36647	Sterimol/L: 14.1244

Surface and Volume Properties
Accessible surface: 400.908	Positive charged surface: 206.81	Negative charged surface: 194.098	Volume: 191.625
Hydrophobic surface: 265.854	Hydrophilic surface: 135.054

Pharmacophoric Properties
Hydrogen bond donors: 1	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.