MMsINC Database Search


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MMsINC code: MMs00172148

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(C)c1ccc(cc1N)-c1nn(cc1C(O)=O)-c1ccccc1

InChI:

InChI=1/C17H15N3O3/c1-23-15-8-7-11(9-14(15)18)16-13(17(21)22)10-20(19-16)12-5-3-2-4-6-12/h2-10H,18H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2954 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.67463	SlogP: 2.8283	Reactive groups: 0

Topological Properties
Globularity: 0.0226572	Sterimol/B1: 2.52167	Sterimol/B2: 3.58279	Sterimol/B3: 4.68052
Sterimol/B4: 6.29902	Sterimol/L: 17.3673

Surface and Volume Properties
Accessible surface: 553.141	Positive charged surface: 340.491	Negative charged surface: 212.65	Volume: 288.5
Hydrophobic surface: 375.366	Hydrophilic surface: 177.775

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00172149
ASINEX-ZINC00804876