MMsINC Database Search


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MMsINC code: MMs02814791

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1cc(C(=O)NCCc2ncccc2)c(O)cc1

InChI:

InChI=1/C14H13ClN2O2/c15-10-4-5-13(18)12(9-10)14(19)17-8-6-11-3-1-2-7-16-11/h1-5,7,9,18H,6,8H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9078 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -2.6275	SlogP: 2.41307	Reactive groups: 0

Topological Properties
Globularity: 0.0259629	Sterimol/B1: 2.11645	Sterimol/B2: 3.65666	Sterimol/B3: 4.60487
Sterimol/B4: 4.92058	Sterimol/L: 16.372

Surface and Volume Properties
Accessible surface: 513.044	Positive charged surface: 288.323	Negative charged surface: 224.722	Volume: 252
Hydrophobic surface: 426.042	Hydrophilic surface: 87.002

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.