MMsINC Database Search


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MMsINC code: MMs00086302

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.873 kcal/mol

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

Topological Properties
Globularity: 0.0638641	Sterimol/B1: 3.21192	Sterimol/B2: 3.58272	Sterimol/B3: 4.18136
Sterimol/B4: 6.80145	Sterimol/L: 17.8771

Surface and Volume Properties
Accessible surface: 566.866	Positive charged surface: 391.231	Negative charged surface: 175.635	Volume: 294.625
Hydrophobic surface: 453.935	Hydrophilic surface: 112.931

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.