MMsINC Database Search


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MMsINC code: MMs03363267

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₅

SMILES:

ClC=1C=C(N(O)O)C(=O)/C(/C=1)=C/N=NC(=O)c1ccccc1O

InChI:

InChI=1/C14H10ClN3O5/c15-9-5-8(13(20)11(6-9)18(22)23)7-16-17-14(21)10-3-1-2-4-12(10)19/h1-7,19,22-23H/b8-7+,17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.875 kcal/mol

Physical Properties
Molecular Weight: 335.703 g/mol	logS: -3.39173	SlogP: 2.6471	Reactive groups: 1

Topological Properties
Globularity: 0.000925033	Sterimol/B1: 2.10981	Sterimol/B2: 2.16531	Sterimol/B3: 2.55714
Sterimol/B4: 7.67035	Sterimol/L: 18.0013

Surface and Volume Properties
Accessible surface: 554.974	Positive charged surface: 274.497	Negative charged surface: 280.477	Volume: 276.625
Hydrophobic surface: 349.114	Hydrophilic surface: 205.86

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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: no related molecules available.