MMsINC Database Search


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MMsINC code: MMs00625760

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O(C(=O)c1n(nc(C(OCC)=O)c1N)-c1ccccc1)CC

InChI:

InChI=1/C15H17N3O4/c1-3-21-14(19)12-11(16)13(15(20)22-4-2)18(17-12)10-8-6-5-7-9-10/h5-9H,3-4,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9105 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -2.98339	SlogP: 1.8079	Reactive groups: 0

Topological Properties
Globularity: 0.0335636	Sterimol/B1: 2.98507	Sterimol/B2: 3.04286	Sterimol/B3: 4.32024
Sterimol/B4: 6.42581	Sterimol/L: 16.424

Surface and Volume Properties
Accessible surface: 545.862	Positive charged surface: 361.419	Negative charged surface: 184.443	Volume: 282.375
Hydrophobic surface: 363.356	Hydrophilic surface: 182.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.