MMsINC Database Search


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MMsINC code: MMs02904082

Type: Neutral
Formula: C₁₇H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)COc1ccccc1-c1nc(ncc1)N

InChI:

InChI=1/C17H14ClN3O/c18-13-7-5-12(6-8-13)11-22-16-4-2-1-3-14(16)15-9-10-20-17(19)21-15/h1-10H,11H2,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7342 kcal/mol

Physical Properties
Molecular Weight: 311.772 g/mol	logS: -5.55811	SlogP: 4.2246	Reactive groups: 0

Topological Properties
Globularity: 0.0743251	Sterimol/B1: 3.45573	Sterimol/B2: 3.61716	Sterimol/B3: 3.62006
Sterimol/B4: 7.76997	Sterimol/L: 14.8877

Surface and Volume Properties
Accessible surface: 534.47	Positive charged surface: 291.453	Negative charged surface: 237.481	Volume: 290.625
Hydrophobic surface: 447.377	Hydrophilic surface: 87.093

Pharmacophoric Properties
Hydrogen bond donors: 1	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.