MMsINC Database Search


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MMsINC code: MMs00458375

Type: Neutral
Formula: C₁₅H₁₃ClN₂O

SMILES:

Clc1c2cc(OCC)ccc2nc2c1ccc(N)c2

InChI:

InChI=1/C15H13ClN2O/c1-2-19-10-4-6-13-12(8-10)15(16)11-5-3-9(17)7-14(11)18-13/h3-8H,2,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6921 kcal/mol

Physical Properties
Molecular Weight: 272.735 g/mol	logS: -4.65286	SlogP: 4.0223	Reactive groups: 0

Topological Properties
Globularity: 0.0059095	Sterimol/B1: 2.37519	Sterimol/B2: 2.3752	Sterimol/B3: 4.72751
Sterimol/B4: 4.75857	Sterimol/L: 16.6039

Surface and Volume Properties
Accessible surface: 486.827	Positive charged surface: 273.807	Negative charged surface: 201.948	Volume: 254.375
Hydrophobic surface: 369.455	Hydrophilic surface: 117.372

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.