MMsINC Database Search


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MMsINC code: MMs01276920

Type: Neutral
Formula: C₁₆H₁₉N₃O₅

SMILES:

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

InChI:

InChI=1/C16H19N3O5/c1-10(2)7-17-13(20)9-24-14(21)8-19-16(23)12-6-4-3-5-11(12)15(22)18-19/h3-6,10H,7-9H2,1-2H3,(H,17,20)(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5584 kcal/mol

Physical Properties
Molecular Weight: 333.344 g/mol	logS: -3.1434	SlogP: 0.1026	Reactive groups: 1

Topological Properties
Globularity: 0.0341995	Sterimol/B1: 3.31703	Sterimol/B2: 3.81528	Sterimol/B3: 3.95971
Sterimol/B4: 4.54077	Sterimol/L: 20.0145

Surface and Volume Properties
Accessible surface: 602.871	Positive charged surface: 384.204	Negative charged surface: 218.666	Volume: 305.125
Hydrophobic surface: 374.659	Hydrophilic surface: 228.212

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.