MMsINC Database Search


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MMsINC code: MMs02698654

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(C)c1ccccc1NC(=O)c1cnc(nc1C)-c1ccccc1

InChI:

InChI=1/C19H17N3O2/c1-13-15(12-20-18(21-13)14-8-4-3-5-9-14)19(23)22-16-10-6-7-11-17(16)24-2/h3-12H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.698 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.30716	SlogP: 3.71292	Reactive groups: 0

Topological Properties
Globularity: 0.0160322	Sterimol/B1: 2.17286	Sterimol/B2: 2.54152	Sterimol/B3: 3.48769
Sterimol/B4: 8.29243	Sterimol/L: 18.239

Surface and Volume Properties
Accessible surface: 578.749	Positive charged surface: 377.592	Negative charged surface: 195.871	Volume: 307.625
Hydrophobic surface: 531.489	Hydrophilic surface: 47.26

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.