MMsINC Database Search


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MMsINC code: MMs01116233

Type: Neutral
Formula: C₁₅H₉ClN₂O₃

SMILES:

Clc1ccc(cc1)/C(=C/c1cc([N+](=O)[O-])c(O)cc1)/C#N

InChI:

InChI=1/C15H9ClN2O3/c16-13-4-2-11(3-5-13)12(9-17)7-10-1-6-15(19)14(8-10)18(20)21/h1-8,19H/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4417 kcal/mol

Physical Properties
Molecular Weight: 300.701 g/mol	logS: -5.18169	SlogP: 4.01798	Reactive groups: 0

Topological Properties
Globularity: 0.217643	Sterimol/B1: 2.70848	Sterimol/B2: 5.04629	Sterimol/B3: 5.42477
Sterimol/B4: 5.81113	Sterimol/L: 11.4056

Surface and Volume Properties
Accessible surface: 482.711	Positive charged surface: 202.522	Negative charged surface: 280.19	Volume: 257.5
Hydrophobic surface: 303.272	Hydrophilic surface: 179.439

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.