MMsINC Database Search


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MMsINC code: MMs01477338

Type: Neutral
Formula: C₁₆H₁₉N₃O₅

SMILES:

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

InChI:

InChI=1/C16H19N3O5/c1-3-10(2)17-13(20)9-24-14(21)8-19-16(23)12-7-5-4-6-11(12)15(22)18-19/h4-7,10H,3,8-9H2,1-2H3,(H,17,20)(H,18,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3691 kcal/mol

Physical Properties
Molecular Weight: 333.344 g/mol	logS: -3.26884	SlogP: 0.2451	Reactive groups: 1

Topological Properties
Globularity: 0.0340703	Sterimol/B1: 2.18329	Sterimol/B2: 2.9152	Sterimol/B3: 3.9749
Sterimol/B4: 6.61941	Sterimol/L: 18.8387

Surface and Volume Properties
Accessible surface: 600.825	Positive charged surface: 377.524	Negative charged surface: 223.301	Volume: 306.625
Hydrophobic surface: 377.98	Hydrophilic surface: 222.845

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