MMsINC Database Search


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MMsINC code: MMs02026516

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

Oc1cc(NC(=O)CC(NCc2cccnc2)C(O)=O)ccc1

InChI:

InChI=1/C16H17N3O4/c20-13-5-1-4-12(7-13)19-15(21)8-14(16(22)23)18-10-11-3-2-6-17-9-11/h1-7,9,14,18,20H,8,10H2,(H,19,21)(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5555 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -1.37948	SlogP: 1.6252	Reactive groups: 0

Topological Properties
Globularity: 0.0905336	Sterimol/B1: 2.51728	Sterimol/B2: 5.0396	Sterimol/B3: 5.17247
Sterimol/B4: 7.33198	Sterimol/L: 15.2759

Surface and Volume Properties
Accessible surface: 569.157	Positive charged surface: 376.292	Negative charged surface: 192.864	Volume: 290.5
Hydrophobic surface: 375.143	Hydrophilic surface: 194.014

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.