MMsINC Database Search


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MMsINC code: MMs02609332

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(Nc1ccccc1-c1cn(nc1)C)c1ccccc1C

InChI:

InChI=1/C18H17N3O/c1-13-7-3-4-8-15(13)18(22)20-17-10-6-5-9-16(17)14-11-19-21(2)12-14/h3-12H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2558 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.58522	SlogP: 4.00702	Reactive groups: 0

Topological Properties
Globularity: 0.0319849	Sterimol/B1: 2.88108	Sterimol/B2: 2.91851	Sterimol/B3: 5.08397
Sterimol/B4: 6.57625	Sterimol/L: 14.2545

Surface and Volume Properties
Accessible surface: 535.388	Positive charged surface: 340.214	Negative charged surface: 195.174	Volume: 292
Hydrophobic surface: 480.487	Hydrophilic surface: 54.901

Pharmacophoric Properties
Hydrogen bond donors: 1	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.