MMsINC Database Search


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MMsINC code: MMs02203211

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(C(=O)c1ccccc1N=Nc1ccc(N(C)C)cc1)C

InChI:

InChI=1/C16H17N3O2/c1-19(2)13-10-8-12(9-11-13)17-18-15-7-5-4-6-14(15)16(20)21-3/h4-11H,1-3H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6733 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.58682	SlogP: 3.9546	Reactive groups: 0

Topological Properties
Globularity: 0.00730511	Sterimol/B1: 2.37854	Sterimol/B2: 2.52277	Sterimol/B3: 4.7433
Sterimol/B4: 6.35341	Sterimol/L: 16.1651

Surface and Volume Properties
Accessible surface: 546.596	Positive charged surface: 386.5	Negative charged surface: 160.097	Volume: 282.875
Hydrophobic surface: 520.264	Hydrophilic surface: 26.332

Pharmacophoric Properties
Hydrogen bond donors: 0	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.