MMsINC Database Search


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MMsINC code: MMs00138141

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C(Nc1cc(NC(=O)c2cccnc2)ccc1)c1ccccc1C

InChI:

InChI=1/C20H17N3O2/c1-14-6-2-3-10-18(14)20(25)23-17-9-4-8-16(12-17)22-19(24)15-7-5-11-21-13-15/h2-13H,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.871 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.54064	SlogP: 3.89462	Reactive groups: 0

Topological Properties
Globularity: 0.0159179	Sterimol/B1: 2.47108	Sterimol/B2: 2.56485	Sterimol/B3: 3.40152
Sterimol/B4: 8.47302	Sterimol/L: 18.8338

Surface and Volume Properties
Accessible surface: 590.215	Positive charged surface: 357.695	Negative charged surface: 232.52	Volume: 320.875
Hydrophobic surface: 510.948	Hydrophilic surface: 79.267

Pharmacophoric Properties
Hydrogen bond donors: 2	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.