MMsINC Database Search


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MMsINC code: MMs00239840

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C(NCc1ccccc1)c1ccc(nc1)Nc1ccccc1

InChI:

InChI=1/C19H17N3O/c23-19(21-13-15-7-3-1-4-8-15)16-11-12-18(20-14-16)22-17-9-5-2-6-10-17/h1-12,14H,13H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4423 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -3.97235	SlogP: 4.0216	Reactive groups: 0

Topological Properties
Globularity: 0.0465427	Sterimol/B1: 2.90318	Sterimol/B2: 3.60379	Sterimol/B3: 3.76593
Sterimol/B4: 7.89765	Sterimol/L: 16.3772

Surface and Volume Properties
Accessible surface: 580.392	Positive charged surface: 346.859	Negative charged surface: 233.532	Volume: 302.75
Hydrophobic surface: 504.463	Hydrophilic surface: 75.929

Pharmacophoric Properties
Hydrogen bond donors: 2	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.