MMsINC Database Search


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MMsINC code: MMs02033113

Type: Neutral
Formula: C₁₁H₁₀N₄OS

SMILES:

S(CC(=O)N)c1nnc(cc1)-c1ccncc1

InChI:

InChI=1/C11H10N4OS/c12-10(16)7-17-11-2-1-9(14-15-11)8-3-5-13-6-4-8/h1-6H,7H2,(H2,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9378 kcal/mol

Physical Properties
Molecular Weight: 246.294 g/mol	logS: -2.86782	SlogP: 1.116	Reactive groups: 0

Topological Properties
Globularity: 0.00379897	Sterimol/B1: 2.37216	Sterimol/B2: 2.37795	Sterimol/B3: 2.9074
Sterimol/B4: 6.10979	Sterimol/L: 15.7722

Surface and Volume Properties
Accessible surface: 449.81	Positive charged surface: 270.834	Negative charged surface: 173.441	Volume: 220.25
Hydrophobic surface: 253.982	Hydrophilic surface: 195.828

Pharmacophoric Properties
Hydrogen bond donors: 1	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.