MMsINC Database Search


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MMsINC code: MMs00491804

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃

SMILES:

Clc1ccc(cc1[N+](=O)[O-])\C=N\c1cc(ccc1O)CC

InChI:

InChI=1/C15H13ClN2O3/c1-2-10-4-6-15(19)13(7-10)17-9-11-3-5-12(16)14(8-11)18(20)21/h3-9,19H,2H2,1H3/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6013 kcal/mol

Physical Properties
Molecular Weight: 304.733 g/mol	logS: -5.46133	SlogP: 4.26677	Reactive groups: 0

Topological Properties
Globularity: 0.0285019	Sterimol/B1: 2.36343	Sterimol/B2: 2.58076	Sterimol/B3: 3.46406
Sterimol/B4: 7.59179	Sterimol/L: 15.4079

Surface and Volume Properties
Accessible surface: 533.041	Positive charged surface: 263.217	Negative charged surface: 269.824	Volume: 271.125
Hydrophobic surface: 372.974	Hydrophilic surface: 160.067

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.