MMsINC Database Search


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MMsINC code: MMs02290975

Type: Neutral
Formula: C₁₃H₁₃N₇O₅

SMILES:

O=C1N(C)C(=O)N(c2nc3N(C)C(=O)N(C)C(=O)c3nc12)CC(=O)N

InChI:

InChI=1/C13H13N7O5/c1-17-8-6(10(22)18(2)12(17)24)15-7-9(16-8)20(4-5(14)21)13(25)19(3)11(7)23/h4H2,1-3H3,(H2,14,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9394 kcal/mol

Physical Properties
Molecular Weight: 347.291 g/mol	logS: -0.7576	SlogP: -1.3843	Reactive groups: 0

Topological Properties
Globularity: 0.0402454	Sterimol/B1: 2.55495	Sterimol/B2: 3.1744	Sterimol/B3: 3.96405
Sterimol/B4: 7.87007	Sterimol/L: 13.9199

Surface and Volume Properties
Accessible surface: 525.505	Positive charged surface: 383.025	Negative charged surface: 142.48	Volume: 279
Hydrophobic surface: 235.673	Hydrophilic surface: 289.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.