MMsINC Database Search


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MMsINC code: MMs02708534

Type: Neutral
Formula: C₁₃H₁₀ClN₃O

SMILES:

Clc1cc(OCc2nc3n(c2)C=CC=N3)ccc1

InChI:

InChI=1/C13H10ClN3O/c14-10-3-1-4-12(7-10)18-9-11-8-17-6-2-5-15-13(17)16-11/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6798 kcal/mol

Physical Properties
Molecular Weight: 259.696 g/mol	logS: -3.76859	SlogP: 3.5685	Reactive groups: 0

Topological Properties
Globularity: 0.00372075	Sterimol/B1: 2.37491	Sterimol/B2: 2.37519	Sterimol/B3: 2.4983
Sterimol/B4: 5.97408	Sterimol/L: 15.7813

Surface and Volume Properties
Accessible surface: 477.565	Positive charged surface: 244.965	Negative charged surface: 232.601	Volume: 234.25
Hydrophobic surface: 372.247	Hydrophilic surface: 105.318

Pharmacophoric Properties
Hydrogen bond donors: 0	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.