MMsINC Database Search


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MMsINC code: MMs01441438

Type: Neutral
Formula: C₁₅H₁₆N₄O₅

SMILES:

O1CCC2(NC(=O)N(CC(=O)NC(=O)NC)C2=O)c2c1cccc2

InChI:

InChI=1/C15H16N4O5/c1-16-13(22)17-11(20)8-19-12(21)15(18-14(19)23)6-7-24-10-5-3-2-4-9(10)15/h2-5H,6-8H2,1H3,(H,18,23)(H2,16,17,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2788 kcal/mol

Physical Properties
Molecular Weight: 332.316 g/mol	logS: -2.60448	SlogP: -0.0167	Reactive groups: 0

Topological Properties
Globularity: 0.0495407	Sterimol/B1: 2.89864	Sterimol/B2: 4.62463	Sterimol/B3: 5.03668
Sterimol/B4: 5.30356	Sterimol/L: 17.4747

Surface and Volume Properties
Accessible surface: 543.247	Positive charged surface: 367.828	Negative charged surface: 175.419	Volume: 285.75
Hydrophobic surface: 344.751	Hydrophilic surface: 198.496

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.