MMsINC Database Search


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MMsINC code: MMs01793425

Type: Neutral
Formula: C₁₃H₁₃N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)NCC(O)=O)C

InChI:

InChI=1/C13H13N3O4/c1-8(12(19)14-6-11(17)18)16-7-15-10-5-3-2-4-9(10)13(16)20/h2-5,7-8H,6H2,1H3,(H,14,19)(H,17,18)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.421 kcal/mol

Physical Properties
Molecular Weight: 275.264 g/mol	logS: -2.47736	SlogP: 0.3915	Reactive groups: 0

Topological Properties
Globularity: 0.086608	Sterimol/B1: 2.23023	Sterimol/B2: 2.27682	Sterimol/B3: 5.04304
Sterimol/B4: 5.0906	Sterimol/L: 16.467

Surface and Volume Properties
Accessible surface: 485.052	Positive charged surface: 285.731	Negative charged surface: 199.321	Volume: 244.75
Hydrophobic surface: 268.368	Hydrophilic surface: 216.684

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01793426
IBS-ZINC02133230