MMsINC Database Search


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MMsINC code: MMs00492227

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C(N\N=C\c1ccc(NC(=O)C)cc1)Cc1ccccc1

InChI:

InChI=1/C17H17N3O2/c1-13(21)19-16-9-7-15(8-10-16)12-18-20-17(22)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,19,21)(H,20,22)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0927 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.80907	SlogP: 2.33777	Reactive groups: 0

Topological Properties
Globularity: 0.0284192	Sterimol/B1: 2.20839	Sterimol/B2: 3.58428	Sterimol/B3: 3.77424
Sterimol/B4: 6.74711	Sterimol/L: 18.8991

Surface and Volume Properties
Accessible surface: 581.03	Positive charged surface: 357.91	Negative charged surface: 223.121	Volume: 293.5
Hydrophobic surface: 452.664	Hydrophilic surface: 128.366

Pharmacophoric Properties
Hydrogen bond donors: 2	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.