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MMsINC code: MMs01673045

Type: Neutral
Formula: C₁₈H₁₃N₅O₅

SMILES:

O=C1N(N=C(c2c1cccc2)C(O)=O)CC(=O)Nc1cc2NC(=O)Nc2cc1

InChI:

InChI=1/C18H13N5O5/c24-14(19-9-5-6-12-13(7-9)21-18(28)20-12)8-23-16(25)11-4-2-1-3-10(11)15(22-23)17(26)27/h1-7H,8H2,(H,19,24)(H,26,27)(H2,20,21,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.974 kcal/mol

Physical Properties
Molecular Weight: 379.332 g/mol	logS: -4.2994	SlogP: 1.5272	Reactive groups: 0

Topological Properties
Globularity: 0.0999346	Sterimol/B1: 3.14317	Sterimol/B2: 3.60955	Sterimol/B3: 4.63515
Sterimol/B4: 6.75659	Sterimol/L: 16.5255

Surface and Volume Properties
Accessible surface: 601.034	Positive charged surface: 354.734	Negative charged surface: 246.3	Volume: 317.75
Hydrophobic surface: 300.181	Hydrophilic surface: 300.853

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs01673046
ENAMINE-ZINC06553416