MMsINC Database Search


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MMsINC code: MMs03843570

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1cc(\C=N/c2ccccc2C(CC)C)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C17H17ClN2O3/c1-3-11(2)14-6-4-5-7-15(14)19-10-12-8-13(18)9-16(17(12)21)20(22)23/h4-11,21H,3H2,1-2H3/b19-10-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.617 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -6.17832	SlogP: 5.2179	Reactive groups: 0

Topological Properties
Globularity: 0.177376	Sterimol/B1: 2.32877	Sterimol/B2: 3.70456	Sterimol/B3: 4.89154
Sterimol/B4: 7.42585	Sterimol/L: 14.1982

Surface and Volume Properties
Accessible surface: 522.906	Positive charged surface: 275.706	Negative charged surface: 247.2	Volume: 300.75
Hydrophobic surface: 345.851	Hydrophilic surface: 177.055

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.