MMsINC Database Search


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MMsINC code: MMs00492066

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1cc(\C=N\c2cc(ccc2O)CC)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C15H13ClN2O4/c1-2-9-3-4-14(19)12(5-9)17-8-10-6-11(16)7-13(15(10)20)18(21)22/h3-8,19-20H,2H2,1H3/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9671 kcal/mol

Physical Properties
Molecular Weight: 320.732 g/mol	logS: -5.09938	SlogP: 3.97237	Reactive groups: 0

Topological Properties
Globularity: 0.0338779	Sterimol/B1: 2.68588	Sterimol/B2: 3.41485	Sterimol/B3: 3.76993
Sterimol/B4: 6.93225	Sterimol/L: 15.1133

Surface and Volume Properties
Accessible surface: 540.197	Positive charged surface: 270.362	Negative charged surface: 269.835	Volume: 277.25
Hydrophobic surface: 356.929	Hydrophilic surface: 183.268

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.