MMsINC Database Search


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MMsINC code: MMs00813849

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃

SMILES:

Clc1ccccc1C(=O)Nc1c(cc(cc1[N+](=O)[O-])C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.949 kcal/mol

Physical Properties
Molecular Weight: 304.733 g/mol	logS: -5.51378	SlogP: 4.11734	Reactive groups: 0

Topological Properties
Globularity: 0.0533969	Sterimol/B1: 3.35143	Sterimol/B2: 3.66084	Sterimol/B3: 4.17065
Sterimol/B4: 5.59944	Sterimol/L: 15.183

Surface and Volume Properties
Accessible surface: 505.142	Positive charged surface: 232.339	Negative charged surface: 272.803	Volume: 266.25
Hydrophobic surface: 421.079	Hydrophilic surface: 84.063

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.