MMsINC Database Search


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MMsINC code: MMs00134809

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₂

SMILES:

Clc1ccccc1OCc1onc(n1)-c1cccnc1

InChI:

InChI=1/C14H10ClN3O2/c15-11-5-1-2-6-12(11)19-9-13-17-14(18-20-13)10-4-3-7-16-8-10/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5726 kcal/mol

Physical Properties
Molecular Weight: 287.706 g/mol	logS: -4.47816	SlogP: 3.6304	Reactive groups: 0

Topological Properties
Globularity: 0.0486949	Sterimol/B1: 2.65515	Sterimol/B2: 2.74677	Sterimol/B3: 4.2753
Sterimol/B4: 5.37798	Sterimol/L: 17.1

Surface and Volume Properties
Accessible surface: 514.625	Positive charged surface: 276.393	Negative charged surface: 238.233	Volume: 250.75
Hydrophobic surface: 435.016	Hydrophilic surface: 79.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.