MMsINC Database Search


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MMsINC code: MMs03241839

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N\Nc1ncccc1

InChI:

InChI=1/C19H17N3O/c1-2-6-17(7-3-1)15-23-18-11-9-16(10-12-18)14-21-22-19-8-4-5-13-20-19/h1-14H,15H2,(H,20,22)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1306 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -3.87831	SlogP: 4.373	Reactive groups: 0

Topological Properties
Globularity: 0.0231739	Sterimol/B1: 3.61748	Sterimol/B2: 3.6175	Sterimol/B3: 4.04256
Sterimol/B4: 5.84679	Sterimol/L: 20.6751

Surface and Volume Properties
Accessible surface: 605.018	Positive charged surface: 370.405	Negative charged surface: 234.613	Volume: 306.875
Hydrophobic surface: 533.576	Hydrophilic surface: 71.442

Pharmacophoric Properties
Hydrogen bond donors: 1	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.