MMsINC Database Search


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MMsINC code: MMs03435212

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O(CCC)c1ccc(cc1)-c1ccc(cc1)/C(=N/N)/N

InChI:

InChI=1/C16H19N3O/c1-2-11-20-15-9-7-13(8-10-15)12-3-5-14(6-4-12)16(17)19-18/h3-10H,2,11,18H2,1H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.33 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -4.82343	SlogP: 2.7214	Reactive groups: 0

Topological Properties
Globularity: 0.0155139	Sterimol/B1: 2.53042	Sterimol/B2: 3.09794	Sterimol/B3: 3.33639
Sterimol/B4: 5.41327	Sterimol/L: 18.5325

Surface and Volume Properties
Accessible surface: 526.739	Positive charged surface: 332.866	Negative charged surface: 184.67	Volume: 275.875
Hydrophobic surface: 355.237	Hydrophilic surface: 171.502

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