MMsINC Database Search


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MMsINC code: MMs00080482

Type: Neutral
Formula: C₁₂H₁₃N₃O₃

SMILES:

OC(C(Nc1ncnc2c1cccc2)C(O)=O)C

InChI:

InChI=1/C12H13N3O3/c1-7(16)10(12(17)18)15-11-8-4-2-3-5-9(8)13-6-14-11/h2-7,10,16H,1H3,(H,17,18)(H,13,14,15)/t7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4542 kcal/mol

Physical Properties
Molecular Weight: 247.254 g/mol	logS: -2.36265	SlogP: 0.8757	Reactive groups: 0

Topological Properties
Globularity: 0.0785544	Sterimol/B1: 2.22881	Sterimol/B2: 3.99499	Sterimol/B3: 4.77057
Sterimol/B4: 5.48647	Sterimol/L: 13.387

Surface and Volume Properties
Accessible surface: 451.89	Positive charged surface: 285.67	Negative charged surface: 160.952	Volume: 224.375
Hydrophobic surface: 249.996	Hydrophilic surface: 201.894

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00080483
ASINEX-ZINC00132668