MMsINC Database Search


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MMsINC code: MMs00191410

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C(Nc1cc(NC(=O)c2cccnc2)ccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H17N3O2/c1-14-7-9-15(10-8-14)19(24)22-17-5-2-6-18(12-17)23-20(25)16-4-3-11-21-13-16/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)=107.651 kcal/mol

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

Topological Properties
Globularity: 0.0200536	Sterimol/B1: 2.38177	Sterimol/B2: 3.48325	Sterimol/B3: 3.49338
Sterimol/B4: 7.47199	Sterimol/L: 19.4911

Surface and Volume Properties
Accessible surface: 607.269	Positive charged surface: 363.562	Negative charged surface: 243.707	Volume: 322.125
Hydrophobic surface: 519.25	Hydrophilic surface: 88.019

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.