MMsINC Database Search


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MMsINC code: MMs02265082

Type: Neutral
Formula: C₁₄H₁₁ClN₂O

SMILES:

Clc1cc2nc(oc2cc1)NCc1ccccc1

InChI:

InChI=1/C14H11ClN2O/c15-11-6-7-13-12(8-11)17-14(18-13)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7808 kcal/mol

Physical Properties
Molecular Weight: 258.708 g/mol	logS: -4.91528	SlogP: 4.3597	Reactive groups: 0

Topological Properties
Globularity: 0.0551596	Sterimol/B1: 3.61707	Sterimol/B2: 3.61998	Sterimol/B3: 3.62039
Sterimol/B4: 4.27722	Sterimol/L: 16.9687

Surface and Volume Properties
Accessible surface: 492.022	Positive charged surface: 250.842	Negative charged surface: 241.18	Volume: 237.5
Hydrophobic surface: 419.178	Hydrophilic surface: 72.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.