MMsINC Database Search


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MMsINC code: MMs03191736

Type: Neutral
Formula: C₁₇H₁₅N₅O₅

SMILES:

O1Cc2c(cc(NC(=O)Cn3c4N(C)C(=O)N(C)C(=O)c4nc3)cc2)C1=O

InChI:

InChI=1/C17H15N5O5/c1-20-14-13(15(24)21(2)17(20)26)18-8-22(14)6-12(23)19-10-4-3-9-7-27-16(25)11(9)5-10/h3-5,8H,6-7H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8855 kcal/mol

Physical Properties
Molecular Weight: 369.337 g/mol	logS: -3.18889	SlogP: 1.3668	Reactive groups: 0

Topological Properties
Globularity: 0.0829029	Sterimol/B1: 2.28972	Sterimol/B2: 4.92112	Sterimol/B3: 5.12108
Sterimol/B4: 5.78622	Sterimol/L: 15.9066

Surface and Volume Properties
Accessible surface: 582.348	Positive charged surface: 392.492	Negative charged surface: 189.856	Volume: 314.875
Hydrophobic surface: 361.495	Hydrophilic surface: 220.853

Pharmacophoric Properties
Hydrogen bond donors: 1	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.