MMsINC Database Search


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MMsINC code: MMs00751378

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(NC(=N)c1ccncc1)C(=O)C(CC)c1ccccc1

InChI:

InChI=1/C16H17N3O2/c1-2-14(12-6-4-3-5-7-12)16(20)21-19-15(17)13-8-10-18-11-9-13/h3-11,14H,2H2,1H3,(H2,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2222 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.54008	SlogP: 2.64857	Reactive groups: 0

Topological Properties
Globularity: 0.0496523	Sterimol/B1: 2.22208	Sterimol/B2: 2.81073	Sterimol/B3: 4.23821
Sterimol/B4: 7.2184	Sterimol/L: 16.274

Surface and Volume Properties
Accessible surface: 533.186	Positive charged surface: 341.033	Negative charged surface: 192.153	Volume: 277.625
Hydrophobic surface: 408.889	Hydrophilic surface: 124.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.