MMsINC Database Search


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MMsINC code: MMs02857620

Type: Neutral
Formula: C₉H₁₂N₄O₂S

SMILES:

Sc1[nH]c2c(n1)N(CC)C(=O)N(CC)C2=O

InChI:

InChI=1/C9H12N4O2S/c1-3-12-6-5(10-8(16)11-6)7(14)13(4-2)9(12)15/h3-4H2,1-2H3,(H2,10,11,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.1007 kcal/mol

Physical Properties
Molecular Weight: 240.287 g/mol	logS: -3.06846	SlogP: 1.1204	Reactive groups: 0

Topological Properties
Globularity: 0.0907874	Sterimol/B1: 2.29229	Sterimol/B2: 2.43248	Sterimol/B3: 3.44152
Sterimol/B4: 7.65303	Sterimol/L: 12.7156

Surface and Volume Properties
Accessible surface: 433.244	Positive charged surface: 268.591	Negative charged surface: 164.653	Volume: 207.25
Hydrophobic surface: 210.884	Hydrophilic surface: 222.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.