MMsINC Database Search


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MMsINC code: MMs00334193

Type: Neutral
Formula: C₁₇H₁₁N₃O₃

SMILES:

o1c2c(ncnc2Nc2cc(ccc2)C(O)=O)c2c1cccc2

InChI:

InChI=1/C17H11N3O3/c21-17(22)10-4-3-5-11(8-10)20-16-15-14(18-9-19-16)12-6-1-2-7-13(12)23-15/h1-9H,(H,21,22)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6868 kcal/mol

Physical Properties
Molecular Weight: 305.293 g/mol	logS: -5.44953	SlogP: 3.8178	Reactive groups: 0

Topological Properties
Globularity: 0.0196922	Sterimol/B1: 2.7442	Sterimol/B2: 3.06508	Sterimol/B3: 3.93025
Sterimol/B4: 5.12928	Sterimol/L: 16.3133

Surface and Volume Properties
Accessible surface: 530.562	Positive charged surface: 314.98	Negative charged surface: 210.614	Volume: 271.875
Hydrophobic surface: 346.233	Hydrophilic surface: 184.329

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

MMs00334194
ASINEX-ZINC04413332