MMsINC Database Search


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MMsINC code: MMs00086303

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O(C)c1ccc(N2C(=O)C(NCc3ccncc3)CC2=O)cc1

InChI:

InChI=1/C17H17N3O3/c1-23-14-4-2-13(3-5-14)20-16(21)10-15(17(20)22)19-11-12-6-8-18-9-7-12/h2-9,15,19H,10-11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.498 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -2.22613	SlogP: 1.7783	Reactive groups: 0

Topological Properties
Globularity: 0.0347341	Sterimol/B1: 2.86492	Sterimol/B2: 3.79578	Sterimol/B3: 4.03118
Sterimol/B4: 5.98908	Sterimol/L: 18.3833

Surface and Volume Properties
Accessible surface: 565.78	Positive charged surface: 388.849	Negative charged surface: 176.932	Volume: 293.875
Hydrophobic surface: 456.478	Hydrophilic surface: 109.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.