MMsINC Database Search


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MMsINC code: MMs01255603

Type: Neutral
Formula: C₁₅H₁₇N₃O₅

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(OCC(=O)NC(C)C)=O

InChI:

InChI=1/C15H17N3O5/c1-9(2)16-12(19)8-23-13(20)7-18-15(22)11-6-4-3-5-10(11)14(21)17-18/h3-6,9H,7-8H2,1-2H3,(H,16,19)(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2271 kcal/mol

Physical Properties
Molecular Weight: 319.317 g/mol	logS: -3.06707	SlogP: -0.145	Reactive groups: 1

Topological Properties
Globularity: 0.0362771	Sterimol/B1: 2.5488	Sterimol/B2: 2.78862	Sterimol/B3: 4.39307
Sterimol/B4: 5.85445	Sterimol/L: 18.8216

Surface and Volume Properties
Accessible surface: 577.451	Positive charged surface: 361.071	Negative charged surface: 216.38	Volume: 288.375
Hydrophobic surface: 343.928	Hydrophilic surface: 233.523

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.