MMsINC Database Search


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MMsINC code: MMs03644238

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O(C)c1cc(NC(=O)C(NC(=O)c2ccncc2)CO)ccc1

InChI:

InChI=1/C16H17N3O4/c1-23-13-4-2-3-12(9-13)18-16(22)14(10-20)19-15(21)11-5-7-17-8-6-11/h2-9,14,20H,10H2,1H3,(H,18,22)(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2557 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -2.11714	SlogP: 0.8196	Reactive groups: 0

Topological Properties
Globularity: 0.0380608	Sterimol/B1: 3.22498	Sterimol/B2: 3.54278	Sterimol/B3: 4.34969
Sterimol/B4: 4.63368	Sterimol/L: 18.9584

Surface and Volume Properties
Accessible surface: 572.714	Positive charged surface: 403.521	Negative charged surface: 169.193	Volume: 294.25
Hydrophobic surface: 431.423	Hydrophilic surface: 141.291

Pharmacophoric Properties
Hydrogen bond donors: 3	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.