MMsINC Database Search


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MMsINC code: MMs00124586

Type: Neutral
Formula: C₁₅H₁₀ClN₃O₂

SMILES:

Clc1cc2nc(oc2cc1)/C(=C\Nc1ncccc1)/C=O

InChI:

InChI=1/C15H10ClN3O2/c16-11-4-5-13-12(7-11)19-15(21-13)10(9-20)8-18-14-3-1-2-6-17-14/h1-9H,(H,17,18)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1738 kcal/mol

Physical Properties
Molecular Weight: 299.717 g/mol	logS: -3.51319	SlogP: 3.5281	Reactive groups: 1

Topological Properties
Globularity: 0.00189808	Sterimol/B1: 2.28561	Sterimol/B2: 2.33898	Sterimol/B3: 4.71114
Sterimol/B4: 5.7935	Sterimol/L: 16.5915

Surface and Volume Properties
Accessible surface: 516.453	Positive charged surface: 270.167	Negative charged surface: 246.286	Volume: 262.25
Hydrophobic surface: 397.366	Hydrophilic surface: 119.087

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

MMs00124587
ASINEX-ZINC00363642