MMsINC Database Search


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MMsINC code: MMs01747141

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(CC(=O)N\N=C\c1cccnc1)c1ccccc1CC=C

InChI:

InChI=1/C17H17N3O2/c1-2-6-15-8-3-4-9-16(15)22-13-17(21)20-19-12-14-7-5-10-18-11-14/h2-5,7-12H,1,6,13H2,(H,20,21)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9477 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.51499	SlogP: 2.33917	Reactive groups: 0

Topological Properties
Globularity: 0.0145767	Sterimol/B1: 2.097	Sterimol/B2: 2.40398	Sterimol/B3: 3.61277
Sterimol/B4: 8.46735	Sterimol/L: 18.2722

Surface and Volume Properties
Accessible surface: 587.46	Positive charged surface: 388.191	Negative charged surface: 199.269	Volume: 296.125
Hydrophobic surface: 438.647	Hydrophilic surface: 148.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.