MMsINC Database Search


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MMsINC code: MMs00599493

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃

SMILES:

Clc1ccc(cc1[N+](=O)[O-])\C=N\c1cc(cc(C)c1O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8225 kcal/mol

Physical Properties
Molecular Weight: 304.733 g/mol	logS: -5.10658	SlogP: 4.32124	Reactive groups: 0

Topological Properties
Globularity: 0.0443168	Sterimol/B1: 2.08763	Sterimol/B2: 2.40564	Sterimol/B3: 4.10307
Sterimol/B4: 7.17255	Sterimol/L: 15.654

Surface and Volume Properties
Accessible surface: 530.659	Positive charged surface: 264.282	Negative charged surface: 266.377	Volume: 270.625
Hydrophobic surface: 403.782	Hydrophilic surface: 126.877

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.