MMsINC Database Search


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MMsINC code: MMs01513148

Type: Neutral
Formula: C₁₆H₁₆N₄O₅

SMILES:

O(C(=O)c1nccnc1N)CC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C16H16N4O5/c1-2-24-15(22)10-3-5-11(6-4-10)20-12(21)9-25-16(23)13-14(17)19-8-7-18-13/h3-8H,2,9H2,1H3,(H2,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.165 kcal/mol

Physical Properties
Molecular Weight: 344.327 g/mol	logS: -2.14076	SlogP: 1.031	Reactive groups: 0

Topological Properties
Globularity: 0.0127646	Sterimol/B1: 2.53525	Sterimol/B2: 3.66432	Sterimol/B3: 4.04417
Sterimol/B4: 4.95745	Sterimol/L: 21.0907

Surface and Volume Properties
Accessible surface: 621.671	Positive charged surface: 435.013	Negative charged surface: 186.659	Volume: 308.125
Hydrophobic surface: 380.443	Hydrophilic surface: 241.228

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.