MMsINC Database Search


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MMsINC code: MMs03077149

Type: Neutral
Formula: C₉H₁₀N₄S

SMILES:

S(C)c1c2c(nc(nc2N)N)ccc1

InChI:

InChI=1/C9H10N4S/c1-14-6-4-2-3-5-7(6)8(10)13-9(11)12-5/h2-4H,1H3,(H4,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0011 kcal/mol

Physical Properties
Molecular Weight: 206.273 g/mol	logS: -3.51058	SlogP: 1.5161	Reactive groups: 0

Topological Properties
Globularity: 0.0129721	Sterimol/B1: 2.3692	Sterimol/B2: 2.38046	Sterimol/B3: 3.75025
Sterimol/B4: 5.65638	Sterimol/L: 12.295

Surface and Volume Properties
Accessible surface: 387.101	Positive charged surface: 243.522	Negative charged surface: 138.268	Volume: 187.25
Hydrophobic surface: 188.768	Hydrophilic surface: 198.333

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.