MMsINC Database Search


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MMsINC code: MMs01254973

Type: Neutral
Formula: C₁₂H₁₃N₃OS

SMILES:

s1cc(nc1NC(=O)C(C)C)-c1ncccc1

InChI:

InChI=1/C12H13N3OS/c1-8(2)11(16)15-12-14-10(7-17-12)9-5-3-4-6-13-9/h3-8H,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6777 kcal/mol

Physical Properties
Molecular Weight: 247.322 g/mol	logS: -2.57508	SlogP: 2.7996	Reactive groups: 0

Topological Properties
Globularity: 0.0179106	Sterimol/B1: 2.55032	Sterimol/B2: 3.46972	Sterimol/B3: 3.71748
Sterimol/B4: 4.7209	Sterimol/L: 15.98

Surface and Volume Properties
Accessible surface: 466.241	Positive charged surface: 290.075	Negative charged surface: 176.166	Volume: 234.5
Hydrophobic surface: 358.386	Hydrophilic surface: 107.855

Pharmacophoric Properties
Hydrogen bond donors: 1	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.