MMsINC Database Search


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MMsINC code: MMs00083891

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂

SMILES:

Clc1ccc(nc1)NC(=O)c1oc2c(cccc2)c1C

InChI:

InChI=1/C15H11ClN2O2/c1-9-11-4-2-3-5-12(11)20-14(9)15(19)18-13-7-6-10(16)8-17-13/h2-8H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.095 kcal/mol

Physical Properties
Molecular Weight: 286.718 g/mol	logS: -4.901	SlogP: 4.04192	Reactive groups: 0

Topological Properties
Globularity: 0.00378817	Sterimol/B1: 1.969	Sterimol/B2: 2.22377	Sterimol/B3: 2.50805
Sterimol/B4: 7.06039	Sterimol/L: 17.1786

Surface and Volume Properties
Accessible surface: 502.308	Positive charged surface: 269.551	Negative charged surface: 226.829	Volume: 255.25
Hydrophobic surface: 441.736	Hydrophilic surface: 60.572

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.