MMsINC Database Search


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MMsINC code: MMs03180965

Type: Neutral
Formula: C₁₅H₁₈N₄O₇

SMILES:

O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1cnc(N)c1C#N

InChI:

InChI=1/C15H18N4O7/c1-7(20)23-5-11-12(24-8(2)21)13(25-9(3)22)15(26-11)19-6-18-14(17)10(19)4-16/h6,11-13,15H,5,17H2,1-3H3/t11-,12-,13+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1891 kcal/mol

Physical Properties
Molecular Weight: 366.33 g/mol	logS: -1.8379	SlogP: -0.243616	Reactive groups: 0

Topological Properties
Globularity: 0.133316	Sterimol/B1: 2.31839	Sterimol/B2: 4.4465	Sterimol/B3: 4.94098
Sterimol/B4: 9.88182	Sterimol/L: 14.6847

Surface and Volume Properties
Accessible surface: 610.334	Positive charged surface: 379.292	Negative charged surface: 231.042	Volume: 318.125
Hydrophobic surface: 355.064	Hydrophilic surface: 255.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.