MMsINC Database Search


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MMsINC code: MMs02259771

Type: Neutral
Formula: C₁₀H₁₁ClN₂O₂

SMILES:

Clc1cc2nc(oc2cc1)NCCCO

InChI:

InChI=1/C10H11ClN2O2/c11-7-2-3-9-8(6-7)13-10(15-9)12-4-1-5-14/h2-3,6,14H,1,4-5H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.15528 kcal/mol

Physical Properties
Molecular Weight: 226.663 g/mol	logS: -3.14661	SlogP: 2.2755	Reactive groups: 0

Topological Properties
Globularity: 0.0131671	Sterimol/B1: 2.3741	Sterimol/B2: 2.37615	Sterimol/B3: 2.92631
Sterimol/B4: 4.84243	Sterimol/L: 16.3471

Surface and Volume Properties
Accessible surface: 442.867	Positive charged surface: 269.59	Negative charged surface: 173.277	Volume: 201.5
Hydrophobic surface: 317.704	Hydrophilic surface: 125.163

Pharmacophoric Properties
Hydrogen bond donors: 2	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.