MMsINC Database Search


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MMsINC code: MMs01399333

Type: Neutral
Formula: C₁₅H₁₄N₄O₅

SMILES:

O(C)c1ccccc1C(=O)NC(=O)COC(=O)c1nccnc1N

InChI:

InChI=1/C15H14N4O5/c1-23-10-5-3-2-4-9(10)14(21)19-11(20)8-24-15(22)12-13(16)18-7-6-17-12/h2-7H,8H2,1H3,(H2,16,18)(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.768 kcal/mol

Physical Properties
Molecular Weight: 330.3 g/mol	logS: -1.81355	SlogP: 0.1808	Reactive groups: 0

Topological Properties
Globularity: 0.00358952	Sterimol/B1: 2.36953	Sterimol/B2: 2.50334	Sterimol/B3: 2.54889
Sterimol/B4: 7.43398	Sterimol/L: 18.204

Surface and Volume Properties
Accessible surface: 573.523	Positive charged surface: 407.115	Negative charged surface: 166.408	Volume: 289.125
Hydrophobic surface: 366.422	Hydrophilic surface: 207.101

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.