MMsINC Database Search


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MMsINC code: MMs02868326

Type: Neutral
Formula: C₁₃H₉ClN₂O₄

SMILES:

Clc1cc([N+](=O)[O-])cc(\N=C\c2ccccc2O)c1O

InChI:

InChI=1/C13H9ClN2O4/c14-10-5-9(16(19)20)6-11(13(10)18)15-7-8-3-1-2-4-12(8)17/h1-7,17-18H/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4261 kcal/mol

Physical Properties
Molecular Weight: 292.678 g/mol	logS: -4.11024	SlogP: 3.41	Reactive groups: 0

Topological Properties
Globularity: 0.0290887	Sterimol/B1: 2.20907	Sterimol/B2: 3.30485	Sterimol/B3: 3.71925
Sterimol/B4: 6.1807	Sterimol/L: 14.6127

Surface and Volume Properties
Accessible surface: 489.077	Positive charged surface: 213.673	Negative charged surface: 275.404	Volume: 242.125
Hydrophobic surface: 323.382	Hydrophilic surface: 165.695

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.