MMsINC Database Search


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MMsINC code: MMs00584806

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

o1c2cccnc2nc1-c1cccc(NC(=O)Cc2ccccc2)c1C

InChI:

InChI=1/C21H17N3O2/c1-14-16(21-24-20-18(26-21)11-6-12-22-20)9-5-10-17(14)23-19(25)13-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.932 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -7.34396	SlogP: 4.37939	Reactive groups: 0

Topological Properties
Globularity: 0.0442481	Sterimol/B1: 2.27201	Sterimol/B2: 3.08273	Sterimol/B3: 4.64787
Sterimol/B4: 6.68548	Sterimol/L: 19.7896

Surface and Volume Properties
Accessible surface: 605.597	Positive charged surface: 373.079	Negative charged surface: 232.519	Volume: 328.5
Hydrophobic surface: 522.77	Hydrophilic surface: 82.827

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.