MMsINC Database Search


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MMsINC code: MMs02909207

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

Oc1cc(O)ccc1\C=N\NC(=O)CCNC(=O)c1ccccc1

InChI:

InChI=1/C17H17N3O4/c21-14-7-6-13(15(22)10-14)11-19-20-16(23)8-9-18-17(24)12-4-2-1-3-5-12/h1-7,10-11,21-22H,8-9H2,(H,18,24)(H,20,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.654 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -2.86874	SlogP: 1.368	Reactive groups: 0

Topological Properties
Globularity: 0.00352004	Sterimol/B1: 2.36826	Sterimol/B2: 2.4079	Sterimol/B3: 3.4195
Sterimol/B4: 4.49169	Sterimol/L: 21.643

Surface and Volume Properties
Accessible surface: 609.568	Positive charged surface: 374.541	Negative charged surface: 235.027	Volume: 306.375
Hydrophobic surface: 405.848	Hydrophilic surface: 203.72

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.