MMsINC Database Search


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MMsINC code: MMs00615321

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C15H13ClN2O3/c1-2-10-3-5-11(6-4-10)17-15(19)13-9-12(18(20)21)7-8-14(13)16/h3-9H,2H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8238 kcal/mol

Physical Properties
Molecular Weight: 304.733 g/mol	logS: -5.86853	SlogP: 4.06287	Reactive groups: 0

Topological Properties
Globularity: 0.0267866	Sterimol/B1: 2.36756	Sterimol/B2: 3.87534	Sterimol/B3: 4.52355
Sterimol/B4: 5.71551	Sterimol/L: 16.6186

Surface and Volume Properties
Accessible surface: 522.278	Positive charged surface: 239.173	Negative charged surface: 283.105	Volume: 267.75
Hydrophobic surface: 389.318	Hydrophilic surface: 132.96

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