MMsINC Database Search


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MMsINC code: MMs00609019

Type: Neutral
Formula: C₁₀H₁₄N₄O₂S

SMILES:

Sc1nc2N(C)C(=O)N(C)C(=O)c2n1CCC

InChI:

InChI=1/C10H14N4O2S/c1-4-5-14-6-7(11-9(14)17)12(2)10(16)13(3)8(6)15/h4-5H2,1-3H3,(H,11,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.8884 kcal/mol

Physical Properties
Molecular Weight: 254.314 g/mol	logS: -2.83703	SlogP: 1.49	Reactive groups: 0

Topological Properties
Globularity: 0.0564432	Sterimol/B1: 2.4419	Sterimol/B2: 3.20463	Sterimol/B3: 3.78656
Sterimol/B4: 6.46379	Sterimol/L: 12.3042

Surface and Volume Properties
Accessible surface: 450.517	Positive charged surface: 316.467	Negative charged surface: 134.05	Volume: 227.375
Hydrophobic surface: 280.404	Hydrophilic surface: 170.113

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.