MMsINC Database Search


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MMsINC code: MMs00601620

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

O=C(NN)c1cc(NC(=O)C(C)(C)C)ccc1

InChI:

InChI=1/C12H17N3O2/c1-12(2,3)11(17)14-9-6-4-5-8(7-9)10(16)15-13/h4-7H,13H2,1-3H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0903 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -2.43169	SlogP: 1.2747	Reactive groups: 0

Topological Properties
Globularity: 0.0536866	Sterimol/B1: 2.29546	Sterimol/B2: 2.55349	Sterimol/B3: 4.11515
Sterimol/B4: 6.77611	Sterimol/L: 14.3487

Surface and Volume Properties
Accessible surface: 471.83	Positive charged surface: 293.056	Negative charged surface: 178.774	Volume: 231.25
Hydrophobic surface: 263.796	Hydrophilic surface: 208.034

Pharmacophoric Properties
Hydrogen bond donors: 3	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.